Time-dependent wave packet split operator calculations on a three-dimensional Fourier grid in Radau coordinates applied to the OCIO photoelectron spectrum
文献类型：期刊论文
| 作者 | Sun, ZG; Lou, NQ; Nyman, G |
| 刊名 | journal of physical chemistry a
 |
| 出版日期 | 2004-10-21 |
| 卷号 | 108期号:42页码:9226-9232 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000224538900031 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139493]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。