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

文献类型：期刊论文

作者Wang, Meishan1; He, Di1; Zhang, Tianqi1; Yuan, Jiuchuan2
刊名CHEMICAL PHYSICS LETTERS
出版日期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
DOI10.1016/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.
WOS关键词AB-INITIO ; CROSS-SECTIONS ; CHEMISTRY ; PLUS ; STEREODYNAMICS ; STATE ; COEFFICIENTS ; PATHWAYS ; LIH2+
资助项目Natural Science Foundation of Shandong Province[ZR2017PA013] ; National Natural Science Foundation of China[11704172] ; China Postdoctoral Science Foundation[2018M631828]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000455097200020
出版者ELSEVIER SCIENCE BV
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
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.

入库方式： OAI收割

来源：大连化学物理研究所

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