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

doi:10.1016/j.molstruc.2020.128410

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

Chemistry

Research output: Contribution to journal › Article › peer-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 language	English (US)
Article number	128410
Journal	Journal of Molecular Structure
Volume	1217
DOIs	https://doi.org/10.1016/j.molstruc.2020.128410
State	Published - 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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title = "An ab initio/RRKM study of the reaction mechanism and product branching ratios of CH3OH+ and CH3OH++ dissociation",

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.",

keywords = "Ab initio, Potential energy surface, Product branching ratio, RRKM, Reaction mechanism",

author = "Cuiyu Li and Chin, {Chih Hao} and Tong Zhu and {Hui Zhang}, {John Zeng}",

note = "Funding Information: This work was supported by the National Natural Science Foundation of China (Grants Nos. 91641116 , 21433004 and 91753103 ), and the NYU Global Seed Grant. This work was supported by Laboratory and Equipment Management Office of ECNU . We also thank the ECNU Multifunctional Platform for Innovation (No. 001) for providing supercomputer time. Funding Information: This work was supported by the National Natural Science Foundation of China (Grants Nos. 91641116, 21433004 and 91753103), and the NYU Global Seed Grant. This work was supported by Laboratory and Equipment Management Office of ECNU. We also thank the ECNU Multifunctional Platform for Innovation (No. 001) for providing supercomputer time. Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = oct,

day = "5",

doi = "10.1016/j.molstruc.2020.128410",

language = "English (US)",

volume = "1217",

journal = "Journal of Molecular Structure",

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AU - Li, Cuiyu

AU - Chin, Chih Hao

AU - Zhu, Tong

AU - Hui Zhang, John Zeng

N1 - Funding Information: This work was supported by the National Natural Science Foundation of China (Grants Nos. 91641116 , 21433004 and 91753103 ), and the NYU Global Seed Grant. This work was supported by Laboratory and Equipment Management Office of ECNU . We also thank the ECNU Multifunctional Platform for Innovation (No. 001) for providing supercomputer time. Funding Information: This work was supported by the National Natural Science Foundation of China (Grants Nos. 91641116, 21433004 and 91753103), and the NYU Global Seed Grant. This work was supported by Laboratory and Equipment Management Office of ECNU. We also thank the ECNU Multifunctional Platform for Innovation (No. 001) for providing supercomputer time. Publisher Copyright: © 2020 Elsevier B.V.

PY - 2020/10/5

Y1 - 2020/10/5

N2 - 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.

AB - 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.

KW - Ab initio

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KW - Product branching ratio

KW - RRKM

KW - Reaction mechanism

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