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题名: A (2)A(2)<-(XB1)-B-2 absorption and Raman spectra of the OClO molecule: A three-dimensional time-dependent wave packet study
作者: Sun, ZG;  Lou, NQ;  Nyman, G
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2005-02-01
DOI: 10.1063/1.1839176
卷: 122, 期:5
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: Time-dependent wave packet calculations of the (A (2)A(2)<--X B-2(1)) absorption and Raman spectra of the OClO molecule are reported. The Fourier grid Hamiltonian method in three dimensions is employed. The X B-2(1) ground state ab initio potential energy surface reported by Peterson [J. Chem. Phys. 109, 8864 (1998)] is used together with his corresponding A (2)A(2) state surface or the revised surface of the A (2)A(2) state by Xie and Guo [Chem. Phys. Lett. 307, 109 (1999)]. Radau coordinates are used to describe the vibrations of a nonrotating OClO molecule. The split-operator method combined with fast Fourier transform is applied to propagate the wave function. We find that the ab initio A (2)A(2) potential energy surface better reproduces the detailed structures of the absorption spectrum at long wavelength, while the revised surface of the A (2)A(2) state, consistent with the work of Xie and Guo, better reproduces the overall shape and the energies of the vibrational levels. Both surfaces of the A (2)A(2) state can reasonably reproduce the experimental Raman spectra but neither does so in detail for the numerical model employed in the present work. (C) 2005 American Institute of Physics.
关键词[WOS]: EQUILIBRIUM POTENTIAL-ENERGY ;  CHLORINE DIOXIDE ;  PHOTODISSOCIATION DYNAMICS ;  ELECTRONIC STATES ;  BAND SYSTEM ;  SPECTROSCOPY ;  RESONANCE ;  CLO2 ;  TRANSITION ;  SCATTERING
语种: 英语
WOS记录号: WOS:000226880100029
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139620
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
2.Chinese Acad Sci, Grad Sch, Dalian 116023, Peoples R China
3.Univ Gothenburg, Dept Chem Phys Chem, SE-41296 Gothenburg, Sweden

Recommended Citation:
Sun, ZG,Lou, NQ,Nyman, G. A (2)A(2)<-(XB1)-B-2 absorption and Raman spectra of the OClO molecule: A three-dimensional time-dependent wave packet study[J]. JOURNAL OF CHEMICAL PHYSICS,2005,122(5).
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