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A (2)A(2)<-(XB1)-B-2 absorption and Raman spectra of the OClO molecule: A three-dimensional time-dependent wave packet study
Sun, ZG; Lou, NQ; Nyman, G
刊名JOURNAL OF CHEMICAL PHYSICS
2005-02-01
DOI10.1063/1.1839176
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
关键词[WOS]EQUILIBRIUM POTENTIAL-ENERGY ; CHLORINE DIOXIDE ; PHOTODISSOCIATION DYNAMICS ; ELECTRONIC STATES ; BAND SYSTEM ; SPECTROSCOPY ; RESONANCE ; CLO2 ; TRANSITION ; SCATTERING
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.
语种英语
WOS记录号WOS:000226880100029
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被引频次:6[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/321008/139620
专题中国科学院大连化学物理研究所
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
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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).
APA Sun, ZG,Lou, NQ,&Nyman, G.(2005).A (2)A(2)<-(XB1)-B-2 absorption and Raman spectra of the OClO molecule: A three-dimensional time-dependent wave packet study.JOURNAL OF CHEMICAL PHYSICS,122(5).
MLA Sun, ZG,et al."A (2)A(2)<-(XB1)-B-2 absorption and Raman spectra of the OClO molecule: A three-dimensional time-dependent wave packet study".JOURNAL OF CHEMICAL PHYSICS 122.5(2005).
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