Quantum and quasi-classical studies of the He + HeD+ -> HeD+ + He exchange reaction and its isotopic variant

	Quantum and quasi-classical studies of the He + HeD+ -> HeD+ + He exchange reaction and its isotopic variant
	Yao, Cui-Xia 1,2
刊名	theoretical chemistry accounts
	2014-08-13
卷号	133 期号:10
关键词	Time-dependent wavepacket Quasi-classical trajectory Potential energy surface Integral cross section
英文摘要	we have carried out a detailed dynamics study of the exchange reaction he + hed+ (nu = 0-2, j = 0) using both quasi-classical trajectory (qct) and time-dependent wave packet (tdwp) methods on the new lywz potential energy surface constructed by liang et al. (j chem phys 136: 094307, 2012). comparison between the integral cross sections (icss) from the qct and tdwp calculations confirms the qct method can be used to calculate the ics for the title reaction. a comparison of icss with and without coriolis coupling (cc) demonstrates that the cc is crucial for an accurate description of the dynamics of the title reaction. while reagent vibrational excitation has a marked and different influence on the title reaction and its isotopic variant he + heh+, rotational excitation has nearly no influence for both reactions.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical
研究领域[WOS]	chemistry
关键词[WOS]	dependent wave-packet ; potential-energy surface ; total reaction probabilities ; dynamical resonances ; chemical-reactions ; bound-states ; scattering ; polarization ; collisions ; accurate
收录类别	SCI
语种	英语
WOS记录号	WOS:000340573700001
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145727]
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
作者单位	1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Yao, Cui-Xia. Quantum and quasi-classical studies of the He + HeD+ -> HeD+ + He exchange reaction and its isotopic variant[J]. theoretical chemistry accounts,2014,133(10).
APA	Yao, Cui-Xia.(2014).Quantum and quasi-classical studies of the He + HeD+ -> HeD+ + He exchange reaction and its isotopic variant.theoretical chemistry accounts,133(10).
MLA	Yao, Cui-Xia."Quantum and quasi-classical studies of the He + HeD+ -> HeD+ + He exchange reaction and its isotopic variant".theoretical chemistry accounts 133.10(2014).