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A theoretical study of bond selective photochemistry in CH(2)Brl
Liu, K; Zhao, HM; Wang, CX; Zhang, AH; Ma, SY; Li, ZH
2005-01-22
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume122Issue:4
AbstractBromoiodomethane photodissociation in the low-lying excited states has been characterized using unrestricted Hartree-Fock, configuration-interaction- singles, and complete active space self-consistent field calculations with the SDB-aug-cc-pVTZ, aug-cc-pVTZ, and 3-21g** basis sets. According to the results of the vertical excited energies and oscillator strengths of these low-lying excited states, bond selectivity is predicted. Subsequently, the minimum energy paths of the first excited singlet state and the third excited state for the dissociation reactions were calculated using the complete active space self-consistent field method with 3-21g** basis set. Good agreement is found between the calculations and experimental data. The relationships of excitations, the electronic structures at Franck-Condon points, and bond selectivity are discussed. (C) 2005 American Institute of Physics.
DOI10.1063/1.1835955
Indexed BySCI
Language英语
WOS IDWOS:000226807000026
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/57722
Collection中国科学院化学研究所
Corresponding AuthorLi, ZH
Affiliation1.Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China
2.Chinese Acad Sci, Inst Chem, Beijing 10080, Peoples R China
3.Beihua Univ, Dept Chem, Jilin 132013, Peoples R China
Recommended Citation
GB/T 7714
Liu, K,Zhao, HM,Wang, CX,et al. A theoretical study of bond selective photochemistry in CH(2)Brl[J]. JOURNAL OF CHEMICAL PHYSICS,2005,122(4).
APA Liu, K,Zhao, HM,Wang, CX,Zhang, AH,Ma, SY,&Li, ZH.(2005).A theoretical study of bond selective photochemistry in CH(2)Brl.JOURNAL OF CHEMICAL PHYSICS,122(4).
MLA Liu, K,et al."A theoretical study of bond selective photochemistry in CH(2)Brl".JOURNAL OF CHEMICAL PHYSICS 122.4(2005).
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