Diabatic potential energy surfaces of MgH2+ and dynamic studies for the Mg+(3p) + H-2 -&gt; MgH+ + H reaction

doi:10.1039/c7cp08679b

	Diabatic potential energy surfaces of MgH2+ and dynamic studies for the Mg+(3p) + H-2 -> MgH+ + H reaction
	Chen, Maodu 3; Han, Keli 2; Yuan, Jiuchuang 2,3; He, Di 1; Wang, Shufen 3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2018-03-07
卷号	20 期号:9 页码:6638-6647
ISSN号	1463-9076
DOI	10.1039/c7cp08679b
文献子类	Article
英文摘要	The global diabatic potential energy surfaces (PESs) of the MgH2+ system, which can be used to study the dynamics of the Mg+(3p(2)P) + H-2(X-1 Sigma(+)(g)) - MgH+(X-1 Sigma(+)) + H(S-2) reaction, are structured for the first time. The diabatic PESs are correlated with the ground state 1(2)A ' and the first excited state 2(2)A '. The multi-reference configuration interaction method and the VQZ basis set are used in ab initio calculations, and diabatic potential energies are calculated based on the molecular properties of the dipole moment. The neural network method is applied to fit the matrix elements of the diabatic energy surfaces. Spectroscopic constants of H-2(X-1 Sigma(+)(g)) and MgH+(X-1 Sigma(+)) obtained from the new PESs agree well with the experimental data. Based on the diabatic PESs of MgH2+, the time-dependent wavepacket calculations for the Mg+(3p(2)P) + H-2(X-1 Sigma(+)(g)) -> MgH+(X-1 Sigma(+)) + H(S-2) reaction are carried out to study the reaction dynamics. There is no threshold for this reaction because of the existence of barrierless reactive paths. The reaction has a high total integral cross section (ICS), and vibrationally resolved ICSs show an obvious population inversion of product vibrational states. The results of differential cross sections (DCSs) indicate that most product molecules tend to forward scatter.
WOS关键词	NEURAL-NETWORKS ; CONICAL INTERSECTION ; GROUND-STATE ; SYSTEM ; REPRESENTATION ; CHEMISTRY ; PROBABILITIES ; H(S-2) ; H2S
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000429280100064
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169134]
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	Chen, Maodu; Han, Keli
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 3.Dalian Univ Technol, Sch Phys, Key Lab Mat Modificat Laser Electron & Ion Beams, Minist Educ, Dalian 116024, Peoples R China
推荐引用方式 GB/T 7714	Chen, Maodu,Han, Keli,Yuan, Jiuchuang,et al. Diabatic potential energy surfaces of MgH2+ and dynamic studies for the Mg+(3p) + H-2 -> MgH+ + H reaction[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(9):6638-6647.
APA	Chen, Maodu,Han, Keli,Yuan, Jiuchuang,He, Di,&Wang, Shufen.(2018).Diabatic potential energy surfaces of MgH2+ and dynamic studies for the Mg+(3p) + H-2 -> MgH+ + H reaction.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(9),6638-6647.
MLA	Chen, Maodu,et al."Diabatic potential energy surfaces of MgH2+ and dynamic studies for the Mg+(3p) + H-2 -> MgH+ + H reaction".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.9(2018):6638-6647.