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The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions
Chu, Tian-Shu; Zhang, Yan; Han, Ke-Li
刊名INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
2006
DOI10.1080/01442350600677929
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
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
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.
语种英语
WOS记录号WOS:000238374900006
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被引频次:492[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140333
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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.
APA Chu, Tian-Shu,Zhang, Yan,&Han, Ke-Li.(2006).The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions.INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY,25(1-2),201-235.
MLA Chu, Tian-Shu,et al."The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions".INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY 25.1-2(2006):201-235.
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