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Exact three-dimensional quantum mechanical calculation of ozone photodissociation in the Hartley band
Lin, SY; Han, KL; He, GZ
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2001-06-22
Volume114Issue:24Pages:10651-10661
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACES ; ABSORPTION CROSS-SECTIONS ; EXCITED-STATES ; TEMPERATURE-DEPENDENCE ; PHOTO-DISSOCIATION ; WAVELENGTH REGION ; GROUND-STATE ; CONFIGURATION INTERACTION ; AUTOCORRELATION FUNCTION ; ULTRAVIOLET CONTINUUM
AbstractExact 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.
Language英语
WOS IDWOS:000169224900012
Citation statistics
Cited Times:21[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138902
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Lin, SY,Han, KL,&He, GZ.(2001).Exact three-dimensional quantum mechanical calculation of ozone photodissociation in the Hartley band.JOURNAL OF CHEMICAL PHYSICS,114(24),10651-10661.
MLA Lin, SY,et al."Exact three-dimensional quantum mechanical calculation of ozone photodissociation in the Hartley band".JOURNAL OF CHEMICAL PHYSICS 114.24(2001):10651-10661.
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