A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O++ H-2 reaction

doi:10.1039/c7cp03676k

	A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O++ H-2 reaction
	Li, Wentao 2,3,4; Yuan, Jiuchuang 3,4; Yuan, Meiling 1; Zhang, Yong 5; Yao, Minghai 2; Sun, Zhigang 3,4
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2018-01-14
卷号	20 期号:2 页码:1039-1050
ISSN号	1463-9076
DOI	10.1039/c7cp03676k
文献子类	Article
英文摘要	A new global potential energy surface (PES) of the O++ H-2 system was constructed with the permutation invariant polynomial neural network method, using about 63 000 ab initio points, which were calculated by employing the multi-reference configuration interaction method with aug-cc-pVTZ and aug-cc-pVQZ basis sets. For improving the accuracy of the PES, the basis set was extrapolated to the complete basis set limit by the two-point extrapolation method. The root mean square error of fitting was only 5.28 x 10(-3) eV. The spectroscopic constants of the diatomic molecules were calculated and compared with previous theoretical and experimental results, which suggests that the present results agree well with the experiment. On the newly constructed PES, reaction dynamics studies were performed using the time-dependent wave packet method. The calculated integral cross sections (ICSs) were compared with the available theoretical and experimental results, where a good agreement with the experimental data was seen. Significant forward and backward scatterings were observed in the whole collision energy region studied. At the same time, the differential cross sections biased the forward scattering, especially at higher collision energies.
WOS关键词	ATOM ABSTRACTION REACTIONS ; ION-MOLECULE REACTION ; TOTAL CROSS-SECTIONS ; NONREACTIVE SCATTERING ; RELATIVE ENERGIES ; ISOTOPIC VARIANTS ; HYDROGEN ; HD ; DEPENDENCE ; CHANNELS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000419219700035
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168526]
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	Li, Wentao; Sun, Zhigang
作者单位	1.Dalian Univ Technol, Sch Phys & Optoelect Technol, Minist Educ, Key Lab Mat Modificat Beams, Dalian 116024, Peoples R China 2.Bohai Univ, Dept Coll Fdn Educ, Jinzhou 121000, Liaoning, Peoples R China 3.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 5.Tonghua Normal Univ, Dept Phys, Tonghua 134002, Jilin, Peoples R China
推荐引用方式 GB/T 7714	Li, Wentao,Yuan, Jiuchuang,Yuan, Meiling,et al. A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O++ H-2 reaction[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(2):1039-1050.
APA	Li, Wentao,Yuan, Jiuchuang,Yuan, Meiling,Zhang, Yong,Yao, Minghai,&Sun, Zhigang.(2018).A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O++ H-2 reaction.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(2),1039-1050.
MLA	Li, Wentao,et al."A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O++ H-2 reaction".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.2(2018):1039-1050.