An ab initio/RRKM study of the reaction mechanism and product branching ratios of CH3OH+ and CH3OH++ dissociation

Cuiyu Li, Chih Hao Chin, Tong Zhu, John Zeng Hui Zhang

Research output: Contribution to journalArticlepeer-review

Abstract

Regarding CH3OH+ and CH3OH++, 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 CH3OH+ include CH2 +, HCOH+ and CH2OH+, whereas H+, H2 +, H3 +, COH+/HCO+, and CH3O+ fragments are generated from CH3OH++. 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.

Original languageEnglish (US)
Article number128410
JournalJournal of Molecular Structure
Volume1217
DOIs
StatePublished - Oct 5 2020

Keywords

  • Ab initio
  • Potential energy surface
  • Product branching ratio
  • RRKM
  • Reaction mechanism

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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