Kinetic and dynamic studies of the H-3(+) + CO -> H-2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface

doi:10.1063/1.5110934

	Kinetic and dynamic studies of the H-3(+) + CO -> H-2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface
	Zhu, Yongfa 1,3; Tian, Li 1,2; Song, Hongwei 1; Yang, Minghui 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2019-08-07
卷号	151 期号:5 页码:10
ISSN号	0021-9606
DOI	10.1063/1.5110934
英文摘要	The proton transfer reaction H-3(+) + CO -> H-2 + HCO+/HOC+ is of great importance in interstellar and circumstellar environments. The dynamics and kinetics of the reaction were studied using the quasiclassical trajectory approach on a newly developed ab initio potential energy surface (PES) for the ground electronic state. The PES was constructed by fitting 46 462 ab initio points at the level of CCSD(T)-F12a/aug-cc-pVTZ using the fundamental invariant-neural network method. The calculated product branching ratio, scattering angular distribution, and thermal rate coefficient agreed reasonably well with the experimental measurements, which were rationalized by the underlying reaction mechanisms.
资助项目	National Natural Science Foundation of China[21603266] ; National Natural Science Foundation of China[21773297]
WOS关键词	PROTON-TRANSFER REACTIONS ; POTENTIAL-ENERGY SURFACES ; CHEMICAL-REACTIONS ; ABUNDANCE RATIO ; ION CHEMISTRY ; HOC+ ; HCO+ ; NETWORKS ; H-3+ ; H3+
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000480258200029
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/14850]
专题	中国科学院武汉物理与数学研究所
通讯作者	Song, Hongwei
作者单位	1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 2.Huazhong Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Yongfa,Tian, Li,Song, Hongwei,et al. Kinetic and dynamic studies of the H-3(+) + CO -> H-2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2019,151(5):10.
APA	Zhu, Yongfa,Tian, Li,Song, Hongwei,&Yang, Minghui.(2019).Kinetic and dynamic studies of the H-3(+) + CO -> H-2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface.JOURNAL OF CHEMICAL PHYSICS,151(5),10.
MLA	Zhu, Yongfa,et al."Kinetic and dynamic studies of the H-3(+) + CO -> H-2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface".JOURNAL OF CHEMICAL PHYSICS 151.5(2019):10.