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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
Source PublicationINTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
2006
DOI10.1080/01442350600677929
Volume25Issue:1-2Pages:201-235
Indexed BySCI
SubtypeReview
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordPOTENTIAL-ENERGY SURFACES ; MOLECULAR-BEAM EXPERIMENTS ; ORBIT EXCITED-STATE ; ZHU-NAKAMURA THEORY ; AB-INITIO ; SCATTERING CALCULATIONS ; HOPPING METHOD ; PHOTODISSOCIATION DYNAMICS ; CROSS-SECTIONS ; THEORETICAL TREATMENT
AbstractThe 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.
Language英语
WOS IDWOS:000238374900006
Citation statistics
Cited Times:504[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140333
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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