The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction

	The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction
	Wang, DS ; Yang, MH ; Han, KL ; Zhang, DH
刊名	journal of theoretical & computational chemistry
	2005-09-01
卷号	4 期号:3 页码:857-865
关键词	wavepacket CS approximation CC method
英文摘要	the present paper shows the failure of cs (centrifugal sudden or coupled states) approximation in the time-dependent (td) quantum wave packet calculation for the exoergicity reaction o + nh on the 1a' potential energy surface [guadagnini, schatz and walch, j chem phys 102:774 (1995)] that has double deep wells. in order to show this, total reaction probabilities and rate constants for the title reaction are presented in this study with the cs approximation and the cc (close-coupling) method, respectively. the results show that by carrying out the wave packet propagation to several picoseconds with the cc method, we can resolve all the resonance features for the title reaction and the differences between the cs and the cc become larger as j becomes larger. when j becomes larger the agreement between the cs and the cc gets progressively worse. the failure of the cs approximation can be explained with the results of double deep wells, which cause long propagation time and make the coupling of k states important.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	cumulative reaction probability ; atom-diatom collisions ; thermal rate constants ; wave packet formalism ; h-2+oh reaction ; 6 dimensions ; dynamics ; n+oh
收录类别	SCI
语种	英语
WOS记录号	WOS:000232571700009
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139867]
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Natl Univ Singapore, Dept Computat Sci, Singapore 119260, Singapore
推荐引用方式 GB/T 7714	Wang, DS,Yang, MH,Han, KL,et al. The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction[J]. journal of theoretical & computational chemistry,2005,4(3):857-865.
APA	Wang, DS,Yang, MH,Han, KL,&Zhang, DH.(2005).The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction.journal of theoretical & computational chemistry,4(3),857-865.
MLA	Wang, DS,et al."The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction".journal of theoretical & computational chemistry 4.3(2005):857-865.