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AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION
Ge, Mei-Hua1; Chu, Tian-Shu1,2; Han, Ke-Li1
关键词Cs Approximation Cc Approach Total Reaction Probability Thermal Rate Constant
刊名JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2008-08-01
7期:4页:607-613
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
关键词[WOS]POTENTIAL-ENERGY SURFACES ; RATE CONSTANTS ; REACTIONS N&OH->NO&H ; TRANSFER COLLISIONS ; WAVE-PACKET ; KINETICS ; SCATTERING ; N+OH
英文摘要Using time-dependent quantum wave packet method, the total reaction probabilities and thermal rate constants (TRC) are calculated for the exoergic reaction N+OH on the (3)A '' potential energy surface (Guadagnini R, Schatz GC, Walch SP, J Chem Phys 102: 774, 1995) under both coupled-state or centrifugal sudden (CS) approximation and Coriolis-coupled or close-coupling (CC) approach. As a result, the difference between CS and CC total reaction probabilities gets more prominent when the value of total angular momentum J increases. As for TRC, the calculated results are in excellent agreement with earlier experimental measurements.
语种英语
WOS记录号WOS:000262622600011
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140939
专题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.Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China
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Ge, Mei-Hua,Chu, Tian-Shu,Han, Ke-Li. AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2008,7(4):607-613.
APA Ge, Mei-Hua,Chu, Tian-Shu,&Han, Ke-Li.(2008).AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,7(4),607-613.
MLA Ge, Mei-Hua,et al."AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 7.4(2008):607-613.
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