From b579a32d7417fdd654780a36d455250a5e43842f Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Fri, 10 Dec 2021 16:31:36 -0500 Subject: [PATCH] added `halogens_pdep` kinetics library --- .../libraries/halogens_pdep/dictionary.txt | 719 ++++++++++++++++++ .../libraries/halogens_pdep/reactions.py | 631 +++++++++++++++ 2 files changed, 1350 insertions(+) create mode 100644 input/kinetics/libraries/halogens_pdep/dictionary.txt create mode 100644 input/kinetics/libraries/halogens_pdep/reactions.py diff --git a/input/kinetics/libraries/halogens_pdep/dictionary.txt b/input/kinetics/libraries/halogens_pdep/dictionary.txt new file mode 100644 index 0000000000..1c20316bc5 --- /dev/null +++ b/input/kinetics/libraries/halogens_pdep/dictionary.txt @@ -0,0 +1,719 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +F +multiplicity 2 +1 F u1 p3 c0 + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CF4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CHFO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF2O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +CFO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CH3-CH2F +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CF3-CF3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +CH2CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CHFCHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CF2CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CH2CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CHFCH[Z] +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CHFCF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CF2CH +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CF3CO +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} + +CF3CHO +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CF2CO +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CF3COF +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,D} {6,S} + +F2 +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +CH2CFO +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CH2CFCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +E-CHCFCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +CHOCFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u1 p2 c0 {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {6,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {9,S} +9 H u0 p0 c0 {8,S} + +CH3CFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CH3COFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 O u1 p2 c0 {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +CF3CFCO +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {6,S} {8,D} +8 C u0 p0 c0 {5,D} {7,D} + +BR +multiplicity 2 +1 Br u1 p3 c0 + +BR2 +1 Br u0 p3 c0 {2,S} +2 Br u0 p3 c0 {1,S} + +HBR +1 Br u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +BROH +1 Br u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +BRO +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 O u1 p2 c0 {1,S} + +C2H3BR +1 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CF2BR +multiplicity 2 +1 Br u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CF2BR2 +1 Br u0 p3 c0 {5,S} +2 Br u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CL +multiplicity 2 +1 Cl u1 p3 c0 + +CL2 +1 Cl u0 p3 c0 {2,S} +2 Cl u0 p3 c0 {1,S} + +CF2CL +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHF2CL +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +HCL +1 Cl u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +COCL2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CCLO +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CH3CHCL +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H3CL +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2CLCHCL +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CHCLCHCL +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CH3CCL2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2CCL2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2CL3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u1 p0 c0 {3,S} {4,D} + +C2CL2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CF3CL +1 Cl u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF2CL2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CCL2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CFCL2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +FCL +1 Cl u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +CFCLO +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +HOCL +1 Cl u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CLOO +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} + +CH3CL +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2CL2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CH2CL +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHCLCH +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/libraries/halogens_pdep/reactions.py b/input/kinetics/libraries/halogens_pdep/reactions.py new file mode 100644 index 0000000000..d7d176e52f --- /dev/null +++ b/input/kinetics/libraries/halogens_pdep/reactions.py @@ -0,0 +1,631 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "halogens pdep reaction library" +shortDesc = "pressure dependent reactions involving one or more halogen atoms (F,Cl,Br)" +longDesc = """ +Sources: + +CH3Cl +Pelucchi M, Cavallotti C, Frassoldati A, Ranzi E, Glarborg P, Faravelli T. +Theoretical and kinetic modeling study of chloromethane (CH3Cl) pyrolysis and oxidation. +Int J Chem Kinet. 2021;53:403-418 +https://doi.org/10.1002/kin.21452 + +2-BTP +Burgess, D. R., Babushok, V. I., Linteris, G. T., & Manion, J. A. (2015). +A Chemical Kinetic Mechanism for 2-Bromo-3,3,3-trifluoropropene (2-BTP) Flame Inhibition. +International Journal of Chemical Kinetics, 47(9), 533?563. https://doi.org/10.1002/kin.20923 +Obtained from https://onlinelibrary.wiley.com/doi/full/10.1002/kin.20923 + +NIST HFC mech +Valeri I. Babushok, Michael J. Hegetschweiler, Gregory T. Linteris, Donald R. Burgess, Jr., Jeffrey A. Manion, Robert R. Burrell, Michael J. Hegetschweiler +Obtained via email from Gregory T. Linteris (NIST) at the 11th U. S. National Combustion Meeting +Model for C1-C2 Hydrofluorocarbon (HFC) combustion of refrigerants + +HFO-1234yf +Craig D. Needham, Phillip R. Westmoreland, +Combustion and flammability chemistry for the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene),Combustion and Flame, Volume 184, 2017, Pages 176-185, +ISSN 0010-2180,https://doi.org/10.1016/j.combustflame.2017.06.004. + +CF2BrCl +Olivier Mathieu, Charles Keesee, Claire Gregoire, and Eric L. Petersen +Experimental and Chemical Kinetics Study of the Effects of Halon 1211 (CF2BrCl) on the Laminar Flame Speed and Ignition of Light Hydrocarbons +The Journal of Physical Chemistry A 2015 119 (28), 7611-7626 +DOI: 10.1021/acs.jpca.5b00959 +""" +autoGenerated=False +entry( + index = 0, + label = "H + F <=> HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 1, + label = "CH3F <=> CH2(S) + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 2, + label = "CHF + HF <=> CH2F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 3, + label = "CHF3 <=> CF2 + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 4, + label = "CF4 <=> CF3 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.31e+16,'s^-1'), n=0, Ea=(128940,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 5, + label = "CF3 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 6, + label = "CH2F + O2 <=> CHFO + OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.33e+10,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.1e+25,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 7, + label = "CF3O <=> CF2O + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 8, + label = "CF2 <=> CF + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 9, + label = "CHFO <=> CO + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 10, + label = "CO + F <=> CFO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 18.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 11, + label = "CH3-CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.83e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+68,'cm^3/(mol*s)'), n=-14.94, Ea=(75710,'cal/mol'), T0=(1,'K')), alpha=0.652, T3=(10,'K'), T1=(1496,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 12, + label = "CF3 + CF3 <=> CF3-CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 13, + label = "CF3-CHF <=> CHFCF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 14, + label = "CH2CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.03e+14,'s^-1'), n=0, Ea=(73505,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.49e+16,'cm^3/(mol*s)'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 15, + label = "CH2CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 16, + label = "CHFCHF[Z] <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 17, + label = "CHFCF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 18, + label = "CF2CF2 <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 19, + label = "CH2CHF + H <=> CH2F-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 20, + label = "CH2CHF + H <=> CH3-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 21, + label = "CH2CF2 + H <=> CHF2-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 22, + label = "CH2CF2 + H <=> CH3-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 23, + label = "CHFCHF[Z] + H <=> CH2F-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 24, + label = "CHFCF2 + H <=> CHF2-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 25, + label = "CHFCF2 + H <=> CH2F-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 26, + label = "CF2CF2 + H <=> CHF2-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 27, + label = "C2HF + H <=> CH2CF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 28, + label = "C2HF + H <=> CHFCH[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 29, + label = "C2F2 + H <=> CHFCF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 30, + label = "C2HF + F <=> CF2CH", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 31, + label = "C2HF + F <=> CHFCF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 32, + label = "CF3CO <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 33, + label = "CF3CHO <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 34, + label = "CF3CHO <=> CF3 + HCO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 35, + label = "CF3COF <=> CF3 + CFO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 36, + label = "F + F <=> F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 37, + label = "CH2CFO <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 38, + label = "CH3-CHF2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(1.6e+14,'s^-1'), n=0, Ea=(63800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(64700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(65100,'cal/mol'), T0=(1,'K'))]), + shortDesc = """From CH2F2 Kinetics Library""", +) + +entry( + index = 39, + label = "CHF2-CF3 <=> CHF2 + CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.53e+17,'s^-1'), n=0, Ea=(97470,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.22e+18,'cm^3/(mol*s)'), n=0, Ea=(53538,'cal/mol'), T0=(1,'K')), alpha=0.04, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CH2F2 Kinetics Library""", +) + +entry( + index = 40, + label = "CH2CF + CF3 <=> CH2CFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.812e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.526e+18,'cm^6/(mol^2*s)'), n=-14.527, Ea=(9004,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From HFO-1234yf mech""", +) + +entry( + index = 41, + label = "CH2CFCF3 <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.568e+10,'s^-1'), n=1.209, Ea=(79606,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.663e+47,'cm^3/(mol*s)'), n=-15.43, Ea=(88107,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From HFO-1234yf mech""", +) + +entry( + index = 42, + label = "E-CHCFCF3 + O <=> CHOCFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.775e+31,'cm^6/(mol^2*s)'), n=-17.096, Ea=(9613,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From HFO-1234yf mech""", +) + +entry( + index = 44, + label = "CH3CFCF3 + O <=> CH3COFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.704e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.389e+39,'cm^6/(mol^2*s)'), n=-19.805, Ea=(12618,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From HFO-1234yf mech""", +) + +entry( + index = 45, + label = "CF3CFCO + H <=> CHOCFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.359e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.595e+15,'cm^6/(mol^2*s)'), n=-13.955, Ea=(4591,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From HFO-1234yf mech""", +) + +entry( + index = 46, + label = "BR + BR <=> BR2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={'BrBr': 14.0, 'C': 1.5, 'FC(F)(F)Br': 3.0, 'O': 5.4, 'O=C=O': 2.3, '[C-]#[O+]': 1.15, '[O][O]': 1.15}), + shortDesc = """From 2-BTP mech""", +) + +entry( + index = 47, + label = "H + BR <=> HBR", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From 2-BTP mech""", +) + +entry( + index = 48, + label = "BROH <=> OH + BR", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From 2-BTP mech""", +) + +entry( + index = 49, + label = "BR + O <=> BRO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From 2-BTP mech""", +) + +entry( + index = 50, + label = "C2H3BR <=> C2H2 + HBR", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From 2-BTP mech""", +) + +entry( + index = 51, + label = "CF2BR + BR <=> CF2BR2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", + longDesc = """Horwitz et al. J Chem Phys 74 1981 5008""", +) + +entry( + index = 52, + label = "CL + CL <=> CL2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1790,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", + longDesc = """Allendorf 2001""", +) + +entry( + index = 53, + label = "H + CF2CL <=> CHF2CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.01e+13,'cm^6/(mol^2*s)'), n=0, Ea=(3990,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 54, + label = "H + CL <=> HCL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.3e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(-2000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 55, + label = "COCL2 <=> CCLO + CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+16,'cm^3/(mol*s)'), n=0, Ea=(75500,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 56, + label = "CH3CHCL <=> C2H3CL + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 57, + label = "CH2CLCHCL <=> CHCLCHCL + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 58, + label = "CH3CCL2 <=> CH2CCL2 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 59, + label = "C2CL3 <=> C2CL2 + CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(28000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 60, + label = "CF3CL <=> CF3 + CL", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(7.24e+19,'s^-1'), n=-1.1, Ea=(92090,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.81e+24,'cm^3/(mol*s)'), n=-10.83, Ea=(101000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 61, + label = "CF2CL2 <=> CL + CF2CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.07e+16,'cm^3/(mol*s)'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 62, + label = "CL + CF2 <=> CF2CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 63, + label = "F + CCL2 <=> CFCL2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.5e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 64, + label = "FCL <=> F + CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(57500,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 65, + label = "CFO + CL <=> CFCLO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 66, + label = "CCLO + F <=> CFCLO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 67, + label = "BR + CF2 <=> CF2BR", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 68, + label = "OH + CL <=> HOCL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+19,'cm^6/(mol^2*s)'), n=-1.43, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 69, + label = "O2 + CL <=> CLOO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+28,'cm^6/(mol^2*s)'), n=-5.34, Ea=(1341,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 70, + label = "CO + CL <=> CCLO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+24,'cm^6/(mol^2*s)'), n=-3.8, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 71, + label = "CH3CL <=> CH3 + CL", + degeneracy = 1.0, + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,20,50],'atm'), arrhenius=[Arrhenius(A=(1.218e+44,'s^-1'), n=-9.175, Ea=(94303.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.283e+44,'s^-1'), n=-9.011, Ea=(95477.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.534e+44,'s^-1'), n=-8.887, Ea=(95909.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.219e+44,'s^-1'), n=-8.837, Ea=(96706.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.018e+44,'s^-1'), n=-8.58, Ea=(96837,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.327e+43,'s^-1'), n=-8.246, Ea=(96882.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.272e+42,'s^-1'), n=-7.857, Ea=(97025.6,'cal/mol'), T0=(1,'K'))]), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 72, + label = "CH2CL2 <=> CH2CL + CL", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.3e+16,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=0, Ea=(56400,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 73, + label = "C2H3CL <=> C2H2 + HCL", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.3e+16,'cm^3/(mol*s)'), n=0, Ea=(48700,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 74, + label = "C2H2 + CL <=> CHCLCH", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.8e+16,'cm^3/(mol*s)'), n=-1.04, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.9e+23,'cm^6/(mol^2*s)'), n=-2.09, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) +