A global ab initio potential energy surface for F+H-2 -> HF+H

	A global ab initio potential energy surface for F+H-2 -> HF+H
	Xu, CX ; Xie, DQ ; Zhang, DH
刊名	chinese journal of chemical physics
	2006-04-27
卷号	19 期号:2 页码:96-98
关键词	potential energy surface multi-reference configuration interaction spin-orbit coupling FH2
英文摘要	a global three dimensional potential energy surface for the f+h-2 -> hf+h reaction has been developed by spline interpolation of about 15,000 syminetry-unique ab initio points, obtained from the multi-reference configuration interaction level with davidson correction using the aug-cc-pv5z basis set. in the entrance channel the spin-orbit coupling energy is also included.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	molecular-beam experiments ; transition-state ; quantum ; simulations ; f+hd
收录类别	SCI
语种	英语
WOS记录号	WOS:000237684100002
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140035]
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.Nanjing Univ, Inst Theoret & Computat Chem, Lab Mesoscop Chem, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Xu, CX,Xie, DQ,Zhang, DH. A global ab initio potential energy surface for F+H-2 -> HF+H[J]. chinese journal of chemical physics,2006,19(2):96-98.
APA	Xu, CX,Xie, DQ,&Zhang, DH.(2006).A global ab initio potential energy surface for F+H-2 -> HF+H.chinese journal of chemical physics,19(2),96-98.
MLA	Xu, CX,et al."A global ab initio potential energy surface for F+H-2 -> HF+H".chinese journal of chemical physics 19.2(2006):96-98.