An ab initio/RRKM study of the reaction mechanism and product branching ratios of CH 3 OH + and CH 3 OH ++ dissociation
Journal of Molecular Structure, ISSN: 0022-2860, Vol: 1217, Page: 128410
2020
- 6Citations
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Article Description
Regarding CH 3 OH + and CH 3 OH ++, theoretical calculations have used a variety of methods to describe geometric structures and potential energy surfaces. Rice–Ramsperger–Kassel–Marcus (RRKM) theory has been applied to compute the rate constants and product branching ratios of various channels on potential energy surfaces. The dissociate ions produced from CH 3 OH + include CH 2 +, HCOH + and CH 2 OH +, whereas H +, H 2 +, H 3 +, COH + /HCO +, and CH 3 O + fragments are generated from CH 3 OH ++. By roaming, we imply that a neutral hydrogen molecule fragment explores relatively flat regions of the intrinsic reaction coordinate calculations from the minimum energy path.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0022286020307353; http://dx.doi.org/10.1016/j.molstruc.2020.128410; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85084812440&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0022286020307353; https://dx.doi.org/10.1016/j.molstruc.2020.128410
Elsevier BV
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