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题名: The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions
作者: Chu, Tian-Shu;  Zhang, Yan;  Han, Ke-Li
刊名: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
发表日期: 2006
DOI: 10.1080/01442350600677929
卷: 25, 期:1-2, 页:201-235
收录类别: SCI
文章类型: Review
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The time-dependent quantum wave packet approach has been improved and formulated to treat the multiple surface problems and thus provided a new simple, yet a clear quantum picture for interpreting the reaction mechanism underlying the nonadiabatic dynamical processes. The method keeps the salient feature of the original quantum wave packet theory developed for single surface problems, i.e. the introduction of the absorbing potential and the grid basis including the discrete variable representation and the fast Fourier transformation, which makes the present methodology a very efficient implement for the nonadiabatic quantum scattering calculations. Here, we review the theoretical basis of this approach and its applications to the fundamental triatomic chemical reactions, the latter include the nonadiabatic dynamics calculations on the F+H(2), F+HD, F+D(2), O((1)D) +N(2), O((3)P, (1)D) +H(2), D(+)+H(2), and H(+)+D(2) reactions. We also present a thorough historical overview of the theoretically nonadiabatic dynamical investigations particularly on the triatomic systems, and show how the time-dependent wave packet approach complements the time-independent quantum scattering theory.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  MOLECULAR-BEAM EXPERIMENTS ;  ORBIT EXCITED-STATE ;  ZHU-NAKAMURA THEORY ;  AB-INITIO ;  SCATTERING CALCULATIONS ;  HOPPING METHOD ;  PHOTODISSOCIATION DYNAMICS ;  CROSS-SECTIONS ;  THEORETICAL TREATMENT
语种: 英语
WOS记录号: WOS:000238374900006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140333
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

Recommended Citation:
Chu, Tian-Shu,Zhang, Yan,Han, Ke-Li. The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions[J]. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY,2006,25(1-2):201-235.
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