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学科主题: 物理化学
题名: Product fine-structure resolved photodissociation dynamics: The A band of H2O
作者: Zhou, Linsen1;  Xie, Daiqian1, 2;  Sun, Zhigang3, 4;  Guo, Hua5
通讯作者: 谢代前 ;  郭华
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-01-14
DOI: 10.1063/1.4861230
卷: 140, 期:2, 页:024310
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
英文摘要: The photodissociation dynamics of H2O in its first absorption band is investigated on an accurate potential energy surface based on a large number of high-level ab initio points. Several rovibrational states of the parent molecule are considered. Different from most previous theoretical studies, the spin-orbit and Lambda-doublet populations of the open-shell OH fragment are reported from full-dimensional wave packet calculations. The populations of the two spin-orbit manifolds are in most cases close to the statistical limit, but the Lambda-doublet is dominated by the A '' component, thanks largely to the fast in-plane dissociation of H2O((A) over tilde (1)A ''). Comparisons with experimental data and a Franck-Condon model are generally very good, although some discrepancies exist. (C) 2014 AIP Publishing LLC.
关键词[WOS]: 1ST ABSORPTION-BAND ;  TO-STATE PHOTODISSOCIATION ;  LAMBDA-DOUBLET ;  REACTIVE SCATTERING ;  DISSOCIATION DYNAMICS ;  LINEAR-MOLECULES ;  CROSS-SECTIONS ;  OH PRODUCT ;  121.6 NM ;  WATER
语种: 英语
WOS记录号: WOS:000329925200023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144290
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.Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Jiangsu, Peoples R China
2.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
5.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

Recommended Citation:
Zhou, Linsen,Xie, Daiqian,Sun, Zhigang,et al. Product fine-structure resolved photodissociation dynamics: The A band of H2O[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(2):024310.
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