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学科主题物理化学
Product fine-structure resolved photodissociation dynamics: The A band of H2O
Zhou, Linsen1; Xie, Daiqian1,2; Sun, Zhigang3,4; Guo, Hua5; Xie DQ(谢代前); Guo H(郭华)
刊名JOURNAL OF CHEMICAL PHYSICS
2014-01-14
DOI10.1063/1.4861230
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
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
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.
语种英语
WOS记录号WOS:000329925200023
引用统计
被引频次:6[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/321008/144290
专题中国科学院大连化学物理研究所
通讯作者Xie DQ(谢代前); Guo H(郭华)
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
推荐引用方式
GB/T 7714
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.
APA Zhou, Linsen,Xie, Daiqian,Sun, Zhigang,Guo, Hua,谢代前,&郭华.(2014).Product fine-structure resolved photodissociation dynamics: The A band of H2O.JOURNAL OF CHEMICAL PHYSICS,140(2),024310.
MLA Zhou, Linsen,et al."Product fine-structure resolved photodissociation dynamics: The A band of H2O".JOURNAL OF CHEMICAL PHYSICS 140.2(2014):024310.
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