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Time-dependent wave packet split operator calculations on a three-dimensional Fourier grid in Radau coordinates applied to the OCIO photoelectron spectrum
Sun, ZG; Lou, NQ; Nyman, G
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2004-10-21
DOI10.1021/jp0477203
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
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
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.
语种英语
WOS记录号WOS:000224538900031
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被引频次:14[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/321008/139493
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.Univ Gothenburg, Dept Chem Phys Chem, SE-41296 Gothenburg, Sweden
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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.
APA Sun, ZG,Lou, NQ,&Nyman, G.(2004).Time-dependent wave packet split operator calculations on a three-dimensional Fourier grid in Radau coordinates applied to the OCIO photoelectron spectrum.JOURNAL OF PHYSICAL CHEMISTRY A,108(42),9226-9232.
MLA Sun, ZG,et al."Time-dependent wave packet split operator calculations on a three-dimensional Fourier grid in Radau coordinates applied to the OCIO photoelectron spectrum".JOURNAL OF PHYSICAL CHEMISTRY A 108.42(2004):9226-9232.
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