TY - JOUR
T1 - An ab initio/RRKM study of the reaction mechanism and product branching ratios of CH3OH+ and CH3OH++ dissociation
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
KW - Potential energy surface
KW - Product branching ratio
KW - RRKM
KW - Reaction mechanism
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U2 - 10.1016/j.molstruc.2020.128410
DO - 10.1016/j.molstruc.2020.128410
M3 - Article
AN - SCOPUS:85084812440
VL - 1217
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
M1 - 128410
ER -