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题名: Exact three-dimensional quantum mechanical calculation of ozone photodissociation in the Hartley band
作者: Lin, SY;  Han, KL;  He, GZ
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2001-06-22
卷: 114, 期:24, 页:10651-10661
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: Exact three-dimensional time-dependent wave packet calculation for ozone photodissociation in the Hartley band has been carried out for total angular momentum J = 0. Fully converged absorption spectrum, autocorrelation function, and O-2(a (1)Delta (g)) photofragment rovibrational state distributions over wide range of wavelengths are obtained using the Sheppard-Walker potential energy surface (PES). Excellent agreements as well as some deviations have been found in comparison to the various experimental results. From these successes and failings, the ways for further improving the PES have been suggested, and the dynamics has been discussed in some detail in conjunction with time-dependent pictures of the wave packet. (C) 2001 American Institute of Physics.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  ABSORPTION CROSS-SECTIONS ;  EXCITED-STATES ;  TEMPERATURE-DEPENDENCE ;  PHOTO-DISSOCIATION ;  WAVELENGTH REGION ;  GROUND-STATE ;  CONFIGURATION INTERACTION ;  AUTOCORRELATION FUNCTION ;  ULTRAVIOLET CONTINUUM
语种: 英语
WOS记录号: WOS:000169224900012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138902
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, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Lin, SY,Han, KL,He, GZ. Exact three-dimensional quantum mechanical calculation of ozone photodissociation in the Hartley band[J]. JOURNAL OF CHEMICAL PHYSICS,2001,114(24):10651-10661.
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