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题名: Nonadiabatic photodissociation dynamics
作者: Zhao, MY;  Meng, QT;  Xie, TX;  Han, KL;  He, GZ
通讯作者: 韩克利
关键词: nonadiabatic photodissociation dynamics ;  wave packet propagation ;  split-operator scheme ;  absorption cross-section ;  vibrational distribution
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2005-01-15
DOI: 10.1002/qua.20221
卷: 101, 期:2, 页:153-159
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: The photodissociation dynamics of the triatomic (or pseudo-triatomic) system in the nonadiabatic multiple electronic states is investigated by employing a time-dependent quantum wavepacket method, while the time propagation of the wave packet is carried out using the split-operator scheme. As a numerical example, the photodissociation dynamics of CH,l in three electronic states (1)Q(1)(A'), (1)Q(1)(A"), and (3)Q(0+) is studied and CH3I is treated as a pseudotriatomic model. The absorption spectra and product vibrational state distributions are calculated and compared with previous theoretical work. (C) 2004 Wiley Periodicals, Inc.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  METHYL-IODIDE ;  OZONE PHOTODISSOCIATION ;  SCHRODINGER-EQUATION ;  RESONANCE-RAMAN ;  CHAPPUIS BAND ;  HARTLEY BAND ;  WAVE-PACKET ;  CH3I ;  PHOTOFRAGMENTATION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000225811900004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/81545
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, State Key Lab Mol React Dynam, Ctr Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Zhao, MY,Meng, QT,Xie, TX,et al. Nonadiabatic photodissociation dynamics[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2005,101(2):153-159.
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