A new potential energy surface of the LiHO+ system and the dynamics studies of the O + LiH+ reaction

doi:10.1016/j.cplett.2018.11.032

	A new potential energy surface of the LiHO+ system and the dynamics studies of the O + LiH+ reaction
	Wang, Meishan 1; He, Di 1; Zhang, Tianqi 1; Yuan, Jiuchuan 2
刊名	CHEMICAL PHYSICS LETTERS
	2019
卷号	715 页码:123-128
关键词	Potential energy surface Quasi-classical trajectory method Reaction dynamics Differential cross section Integral reaction cross section
ISSN号	0009-2614
DOI	10.1016/j.cplett.2018.11.032
通讯作者	Wang, Meishan(mswang@ldu.edu.cn)
英文摘要	A potential energy surface (PES) for the lowest (2)A' state of LiHO+ is constructed using ab initio calculations. The MRCI method with AVQZ and AV5Z basis sets is employed during the calculations. The artificial neural network is utilized to fit the analytical PES based on 28,552 energy points which are extrapolated to the complete basis set limit The reaction dynamics of the O + LiH+ -> Li+ + HO reaction is investigated by means of quasi-classical trajectory method. The dynamics results show that the reaction mechanism dominating the title reaction changes from indirect to direct mechanism with increasing collision energy.
资助项目	Natural Science Foundation of Shandong Province[ZR2017PA013] ; National Natural Science Foundation of China[11704172] ; China Postdoctoral Science Foundation[2018M631828]
WOS关键词	AB-INITIO ; CROSS-SECTIONS ; CHEMISTRY ; PLUS ; STEREODYNAMICS ; STATE ; COEFFICIENTS ; PATHWAYS ; LIH2+
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000455097200020
资助机构	Natural Science Foundation of Shandong Province ; Natural Science Foundation of Shandong Province ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Natural Science Foundation of Shandong Province ; Natural Science Foundation of Shandong Province ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Natural Science Foundation of Shandong Province ; Natural Science Foundation of Shandong Province ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Natural Science Foundation of Shandong Province ; Natural Science Foundation of Shandong Province ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/166372]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Wang, Meishan
作者单位	1.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Wang, Meishan,He, Di,Zhang, Tianqi,et al. A new potential energy surface of the LiHO+ system and the dynamics studies of the O + LiH+ reaction[J]. CHEMICAL PHYSICS LETTERS,2019,715:123-128.
APA	Wang, Meishan,He, Di,Zhang, Tianqi,&Yuan, Jiuchuan.(2019).A new potential energy surface of the LiHO+ system and the dynamics studies of the O + LiH+ reaction.CHEMICAL PHYSICS LETTERS,715,123-128.
MLA	Wang, Meishan,et al."A new potential energy surface of the LiHO+ system and the dynamics studies of the O + LiH+ reaction".CHEMICAL PHYSICS LETTERS 715(2019):123-128.