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Consider several multiplicities when sending reactions to QM #45

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alongd opened this issue Jul 12, 2020 · 0 comments
Open

Consider several multiplicities when sending reactions to QM #45

alongd opened this issue Jul 12, 2020 · 0 comments

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@alongd
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alongd commented Jul 12, 2020

A single reaction from RMG may actually occur on two PESs.
E.g., H-abstraction between two radicals may occur on a singlet or a triplet PES:
R1. + R2.H <=> R1H + R2..
RMG won't really know whether R2.. is more stable as a singlet or as a triplet (it'll assume a triplet). Both reactions should be computed. If the radicals of R2.. are adjacent it might be a disprop reaction (and then most likely that only the singlet surface should be explored unless R2.. is O2 or S2), but if they are not adjacent (H abstraction), the both multiplicities are are likely to be important.
A correction factor should be added to the rate (the correction factor isn't trivial, it's not simply 1/2)

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