Partial potential energy surface and its applications in reactive resonances

	Partial potential energy surface and its applications in reactive resonances
	Sun, XM ; Wang, HY ; Cai, ZT ; Feng, DC
刊名	journal of theoretical & computational chemistry
	2004-12-01
卷号	3 期号:4 页码:543-553
关键词	partial potential energy surface reaction pathway dynamic Eyring Lake scattering resonance state lifetime of resonance
英文摘要	the conception of partial potential energy surface (ppes) is presented in this paper. ppes can be abstracted from complete potential energy surface (cpes), therefore, it can be constructed with ab initio quantum chemical method. for the systems of h + h-2 --> h-2 + h, i + hi --> ih + i and i- + hi --> ih + i-, the construction and applications of ppes are proposed as typical examples. it can be seen that the applications of ppes demonstrate remarkable virtues in the analysis of reaction mechanism and the formation of scattering resonance states.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	transition-state spectroscopy ; negative-ion photodetachment ; chemical-reactions ; reaction dynamics
收录类别	SCI
语种	英语
WOS记录号	WOS:000226314700007
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139469]
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.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Sun, XM,Wang, HY,Cai, ZT,et al. Partial potential energy surface and its applications in reactive resonances[J]. journal of theoretical & computational chemistry,2004,3(4):543-553.
APA	Sun, XM,Wang, HY,Cai, ZT,&Feng, DC.(2004).Partial potential energy surface and its applications in reactive resonances.journal of theoretical & computational chemistry,3(4),543-553.
MLA	Sun, XM,et al."Partial potential energy surface and its applications in reactive resonances".journal of theoretical & computational chemistry 3.4(2004):543-553.