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题名: Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra
作者: Yuan, KJ;  Sun, ZG;  Cong, SL;  Lou, NQ
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2005-08-08
DOI: 10.1063/1.2000259
卷: 123, 期:6
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The absorption spectra of the C((2)A(2))<- X(B-2(1)) transition of the OBrO molecule are calculated using three-dimensional time-dependent wave-packet method in Radau coordinates for a total angular momentum J=0. The wave packet is propagated using the split operator technique associated with fast Fourier transform. Employing the basis functions obtained by one-dimensional Fourier grid Hamiltonian method, the initial wave packet is calculated directly on the three-dimensional Fourier grid. The numerical model is characterized by simplicity and efficiency. The ab initio potential surfaces for the C((2)A(2)) and X(B-2(1)) states are used in the calculation. The calculated absorption spectra of the C((2)A(2))<- X(B-2(1)) transition of OBrO molecule agree well with the experimental results. (C) 2005 American Institute of Physics.
关键词[WOS]: VIBRATIONAL-ENERGY-LEVELS ;  OZONE PHOTODISSOCIATION ;  SCHRODINGER-EQUATION ;  TRIATOMIC-MOLECULES ;  BROMINE DIOXIDES ;  HARTLEY BAND ;  AB-INITIO ;  RADICALS ;  STATES ;  ARGON
语种: 英语
WOS记录号: WOS:000231310500033
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139660
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.Dalian Univ Technol, Dept Phys, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Yuan, KJ,Sun, ZG,Cong, SL,et al. Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra[J]. JOURNAL OF CHEMICAL PHYSICS,2005,123(6).
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