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题名: Time-dependent wave packet split operator calculations on a three-dimensional Fourier grid in Radau coordinates applied to the OCIO photoelectron spectrum
作者: Sun, ZG;  Lou, NQ;  Nyman, G
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2004-10-21
DOI: 10.1021/jp0477203
卷: 108, 期:42, 页:9226-9232
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: A transformed Hamiltonian for a triatomic molecule in Radau coordinates is employed for time-dependent wave packet calculations. The first photoelectron band of the OClO molecule is calculated by propagating the wave packet on a three-dimensional Fourier grid with the split operator method. To find the intial wave function, we first calculate the few lowest one-dimensional eigenfunctions along each Radau coordinate by the Fourier grid Hamiltonian method. The direct product of these eigenfunctions is then used as basis set for obtaining the initial ground state vibrational wave function, which in this way is expressed directly on the three-dimensional Fourier grid. Consistent with the results of a previous two-dimensional study, we find that the asymmetric stretch plays little role in the photoionization process. An improved equilibrium geometry for the potential energy surface function of the ground electronic state of OClO+ was found by iteratively comparing with the experimental photoelectron spectrum. Using the approach employed here, it is easy to treat a timed-dependent Hamiltonian.
关键词[WOS]: QUANTUM-MECHANICAL PROBLEMS ;  VIBRATIONAL-ENERGY-LEVELS ;  BOUND-STATE EIGENVALUES ;  CHLORINE DIOXIDE ;  ELECTRONIC STATES ;  SCHRODINGER-EQUATION ;  TRIATOMIC-MOLECULES ;  HAMILTONIAN METHOD ;  PHOTODISSOCIATION DYNAMICS ;  MULTIPHOTON IONIZATION
语种: 英语
WOS记录号: WOS:000224538900031
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139493
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.Univ Gothenburg, Dept Chem Phys Chem, SE-41296 Gothenburg, Sweden

Recommended Citation:
Sun, ZG,Lou, NQ,Nyman, G. Time-dependent wave packet split operator calculations on a three-dimensional Fourier grid in Radau coordinates applied to the OCIO photoelectron spectrum[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2004,108(42):9226-9232.
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