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changes reactions involving 2 surface sites and gas spcs from arrh to…
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@davidfarinajr
davidfarinajr committed Jun 23, 2021
1 parent 24cb386 commit 8757c70
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Showing 24 changed files with 2,523 additions and 3,439 deletions.
502 changes: 249 additions & 253 deletions input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt
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355 changes: 120 additions & 235 deletions input/kinetics/libraries/Surface/cathub/Ag/reactions.py
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202 changes: 99 additions & 103 deletions input/kinetics/libraries/Surface/cathub/Au/dictionary.txt
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Original file line number Diff line number Diff line change
@@ -1,24 +1,28 @@
HX
1 X u0 p0 c0 {2,S}
2 H u0 p0 c0 {1,S}
X
1 X u0 p0 c0

N2
1 N u0 p1 c0 {2,T}
2 N u0 p1 c0 {1,T}

NX
1 N u0 p1 c0 {2,T}
2 X u0 p0 c0 {1,T}

X
1 X u0 p0 c0
HX
1 H u0 p0 c0 {2,S}
2 X u0 p0 c0 {1,S}

NHX
1 N u0 p1 c0 {2,D} {3,S}
2 X u0 p0 c0 {1,D}
3 H u0 p0 c0 {1,S}
1 N u0 p1 c0 {2,S} {3,D}
2 H u0 p0 c0 {1,S}
3 X u0 p0 c0 {1,D}

NH2X
1 N u0 p1 c0 {2,S} {3,S} {4,S}
2 X u0 p0 c0 {1,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
4 X u0 p0 c0 {1,S}

NH3X
1 N u0 p1 c0 {2,S} {3,S} {4,S}
Expand All @@ -27,32 +31,24 @@ NH3X
4 H u0 p0 c0 {1,S}
5 X u0 p0 c0

N2
1 N u0 p1 c0 {2,T}
2 N u0 p1 c0 {1,T}

H
multiplicity 2
1 H u1 p0 c0

CHX
1 C u0 p0 c0 {2,T} {3,S}
2 X u0 p0 c0 {1,T}
3 H u0 p0 c0 {1,S}
1 C u0 p0 c0 {2,S} {3,T}
2 H u0 p0 c0 {1,S}
3 X u0 p0 c0 {1,T}

CX
1 C u0 p0 c0 {2,Q}
2 X u0 p0 c0 {1,Q}

CH2CH2X
1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
3 X u0 p0 c0 {1,S}
4 X u0 p0 c0 {2,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,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}
7 X u0 p0 c0 {1,S}
8 X u0 p0 c0 {2,S}

CCH3X
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
Expand All @@ -63,62 +59,36 @@ CCH3X
6 X u0 p0 c0 {2,T}

CH2X
1 C u0 p0 c0 {2,D} {3,S} {4,S}
2 X u0 p0 c0 {1,D}
1 C u0 p0 c0 {2,S} {3,S} {4,D}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}

CCHX
1 C u0 p0 c0 {2,S} {3,D} {4,S}
2 C u0 p0 c0 {1,S} {5,T}
3 X u0 p0 c0 {1,D}
4 H u0 p0 c0 {1,S}
5 X u0 p0 c0 {2,T}

OCHX
1 C u0 p0 c0 {2,S} {3,D} {4,S}
2 O u0 p2 c0 {1,S} {5,S}
3 X u0 p0 c0 {1,D}
4 H u0 p0 c0 {1,S}
5 X u0 p0 c0 {2,S}

OX
1 O u0 p2 c0 {2,D}
2 X u0 p0 c0 {1,D}
4 X u0 p0 c0 {1,D}

CH3X
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 X u0 p0 c0 {1,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}

CCH2X
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,T}
3 X u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 X u0 p0 c0 {2,T}
5 X u0 p0 c0 {1,S}

CHCH2X
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,D} {7,S}
3 X u0 p0 c0 {1,S}
1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
2 C u0 p0 c0 {1,S} {5,S} {7,D}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 X u0 p0 c0 {2,D}
7 H u0 p0 c0 {2,S}
5 H u0 p0 c0 {2,S}
6 X u0 p0 c0 {1,S}
7 X u0 p0 c0 {2,D}

CH2CH3X
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3 X u0 p0 c0 {1,S}
1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S}
2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
8 X u0 p0 c0 {1,S}

CH3CH3
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
Expand All @@ -131,12 +101,12 @@ CH3CH3
8 H u0 p0 c0 {2,S}

CH3CH2CH3
1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S}
3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
9 H u0 p0 c0 {3,S}
Expand All @@ -152,27 +122,38 @@ CH4

CHCH3X
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,D} {7,S}
2 C u0 p0 c0 {1,S} {6,S} {7,D}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 X u0 p0 c0 {2,D}
7 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {2,S}
7 X u0 p0 c0 {2,D}

OCHX
1 O u0 p2 c0 {2,S} {5,S}
2 C u0 p0 c0 {1,S} {3,S} {4,D}
3 H u0 p0 c0 {2,S}
4 X u0 p0 c0 {2,D}
5 X u0 p0 c0 {1,S}

COX
1 C u0 p0 c0 {2,D} {3,D}
2 X u0 p0 c0 {1,D}
3 O u0 p2 c0 {1,D}
1 O u0 p2 c0 {2,D}
2 C u0 p0 c0 {1,D} {3,D}
3 X u0 p0 c0 {2,D}

CO2
1 C u0 p0 c0 {2,D} {3,D}
2 O u0 p2 c0 {1,D}
3 O u0 p2 c0 {1,D}
1 O u0 p2 c0 {3,D}
2 O u0 p2 c0 {3,D}
3 C u0 p0 c0 {1,D} {2,D}

OX
1 O u0 p2 c0 {2,D}
2 X u0 p0 c0 {1,D}

OHX
1 O u0 p2 c0 {2,S} {3,S}
2 X u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
2 H u0 p0 c0 {1,S}
3 X u0 p0 c0 {1,S}

NH3
1 N u0 p1 c0 {2,S} {3,S} {4,S}
Expand All @@ -182,17 +163,17 @@ NH3

NO
multiplicity 2
1 N u1 p1 c0 {2,D}
2 O u0 p2 c0 {1,D}
1 O u0 p2 c0 {2,D}
2 N u1 p1 c0 {1,D}

NOX
1 N u0 p1 c0 {2,S} {3,D}
2 X u0 p0 c0 {1,S}
3 O u0 p2 c0 {1,D}
1 O u0 p2 c0 {2,D}
2 N u0 p1 c0 {1,D} {3,S}
3 X u0 p0 c0 {2,S}

CO
1 C u0 p1 c-1 {2,T}
2 O u0 p1 c+1 {1,T}
1 O u0 p1 c+1 {2,T}
2 C u0 p1 c-1 {1,T}

H2O
1 O u0 p2 c0 {2,S} {3,S}
Expand All @@ -206,20 +187,35 @@ H2OX
4 X u0 p0 c0

CCX
1 X u0 p0 c0 {2,T}
2 C u0 p0 c0 {1,T} {3,S}
3 C u0 p0 c0 {2,S} {4,T}
4 X u0 p0 c0 {3,T}
1 C u0 p0 c0 {2,S} {3,T}
2 C u0 p0 c0 {1,S} {4,T}
3 X u0 p0 c0 {1,T}
4 X u0 p0 c0 {2,T}

H2
1 H u0 p0 c0 {2,S}
2 H u0 p0 c0 {1,S}

CCH2X
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,T}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 X u0 p0 c0 {1,S}
6 X u0 p0 c0 {2,T}

CHCHX
1 C u0 p0 c0 {2,S} {3,D} {5,S}
2 C u0 p0 c0 {1,S} {4,D} {6,S}
3 X u0 p0 c0 {1,D}
4 X u0 p0 c0 {2,D}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
1 C u0 p0 c0 {2,S} {3,S} {5,D}
2 C u0 p0 c0 {1,S} {4,S} {6,D}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {2,S}
5 X u0 p0 c0 {1,D}
6 X u0 p0 c0 {2,D}

CCHX
1 C u0 p0 c0 {2,S} {3,S} {4,D}
2 C u0 p0 c0 {1,S} {5,T}
3 H u0 p0 c0 {1,S}
4 X u0 p0 c0 {1,D}
5 X u0 p0 c0 {2,T}

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