Theoretical study of the photodissociation reaction of methanol

被引：11

作者：

Kayanuma, Megumi ^{[1
]}

Shoji, Mitsuo ^{[1
]}

Furuya, Kenji ^{[1
]}

Aikawa, Yuri ^{[2
]}

Umemura, Masayuki ^{[1
]}

Shigeta, Yasuteru ^{[1
,3
]}

机构：

[1] Univ Tsukuba, Ctr Computat Sci, 1-1-1 Tennodai, Tsukuba, Ibaraki 3058577, Japan

[2] Univ Tokyo, Dept Astron, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1130033, Japan

[3] Japan Aerosp Explorat Agcy, Inst Space & Astronaut Sci, Chuo Ku, 3-1-1 Yoshinodai, Sagamihara, Kanagawa 2520222, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 714卷

关键词：

BASIS-SETS; DYNAMICS; ATOMS; CH3OH; PATHWAYS; ENERGY; GAS;

D O I：

10.1016/j.cplett.2018.10.077

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The photodissociation of methanol, which is an important radical source on interstellar ices, was studied using quantum chemistry calculations. Surface hopping simulations using the time-dependent density functional theory were performed, and the potential energy curves of the low-lying excited states were analyzed using the second-order multireference perturbation theory to reveal the reaction mechanism in the gas phase. We showed that the generation of CH3O would more frequently occur than that of CH2OH on the S-1 state in contrast to the ground state. We also discuss why the ratio of CH3O and CH2OH differs between the gas and solid phases.

引用

页码：137 / 142

页数：6

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