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题名: The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction
作者: Wang, DS;  Yang, MH;  Han, KL;  Zhang, DH
关键词: wavepacket ;  CS approximation ;  CC method
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2005-09-01
卷: 4, 期:3, 页:857-865
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
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
语种: 英语
WOS记录号: WOS:000232571700009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139867
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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