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Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra
Yuan, KJ; Sun, ZG; Cong, SL; Lou, NQ
刊名JOURNAL OF CHEMICAL PHYSICS
2005-08-08
DOI10.1063/1.2000259
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
关键词[WOS]VIBRATIONAL-ENERGY-LEVELS ; OZONE PHOTODISSOCIATION ; SCHRODINGER-EQUATION ; TRIATOMIC-MOLECULES ; BROMINE DIOXIDES ; HARTLEY BAND ; AB-INITIO ; RADICALS ; STATES ; ARGON
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.
语种英语
WOS记录号WOS:000231310500033
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被引频次:7[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/321008/139660
专题中国科学院大连化学物理研究所
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
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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).
APA Yuan, KJ,Sun, ZG,Cong, SL,&Lou, NQ.(2005).Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra.JOURNAL OF CHEMICAL PHYSICS,123(6).
MLA Yuan, KJ,et al."Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra".JOURNAL OF CHEMICAL PHYSICS 123.6(2005).
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