Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state

	Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state
	Yang, Huan 2; Han, Keli 2; Schatz, George C.3; Smith, Sean C.1; Hankel, Marlies 1
刊名	physical chemistry chemical physics
	2010
卷号	12 期号:39 页码:12711-12718
英文摘要	we present exact quantum differential cross sections and exact and estimated integral cross sections and branching ratios for the title reaction. we employ a time-dependent wavepacket method as implemented in the diffrealwave code including all coriolis couplings and also an adapted diffrealwave code where the helicity quantum number and with this the coriolis couplings have been truncated. our exact differential cross sections at 0.453 ev total energy, one of the experimental energies, show good agreement with the experimental results for one of the product channels. while the truncated calculation present a significant reduction in the computational effort needed they overestimate the exact integral cross sections.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	differential cross-sections ; insertion reaction dynamics ; initio potential surface ; quantum dynamics ; wave-packet ; d-2 ; scattering ; collisions
收录类别	SCI
语种	英语
WOS记录号	WOS:000282643900043
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/142115]
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.Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia 2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 3.Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
推荐引用方式 GB/T 7714	Yang, Huan,Han, Keli,Schatz, George C.,et al. Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state[J]. physical chemistry chemical physics,2010,12(39):12711-12718.
APA	Yang, Huan,Han, Keli,Schatz, George C.,Smith, Sean C.,&Hankel, Marlies.(2010).Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state.physical chemistry chemical physics,12(39),12711-12718.
MLA	Yang, Huan,et al."Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state".physical chemistry chemical physics 12.39(2010):12711-12718.