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B3LYP calculations of the potential energy surfaces of the thermal dissociations and the triplet ground state of pyrolysis products XN ((x)over-tilde (3)Sigma(-)) for halogen azides XN3 (X : F, Cl, Br, I)
Zeng, YL; Meng, LP; Zheng, SJ; Wang, DX
2003-08-29
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume378Issue:1-2Pages:128-134
AbstractMechanisms of XN3 (X: F, Cl, Br, I) dissociations are proposed based on B3LYP calculated potential energy surfaces. The energy gaps between the ground-state reactants XN3((x) over tilde (1)A') and the intersystem crossing (ISC) points are only a little lower than respective potential energy barriers of the spin-allowed reactions, XN3((x) over tilde (1)A') --> XN (a (1)Delta) + N-2((x) over tilde (1)Sigma(g)(+)). The ISC point, therefore, is considered as a 'transition state' of the spin-forbidden reactions, XN3((x) over tilde (1)A') --> XN((x) over tilde (3)Sigma(-)) + N-2((x) over tilde (1)Sigma(g)(+)). The methods of IRC and topological analysis of electron density are used to predict the thermal dissociation pathway of the reactions studied. (C) 2003 Elsevier B.V. All rights reserved.
DOI10.1016/S0009-2614(03)01264-X
Indexed BySCI
Language英语
WOS IDWOS:000185124600021
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/79660
Collection中国科学院化学研究所
Corresponding AuthorWang, DX
Affiliation1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China
2.Hebei Normal Univ, Open Lab Computat Quantum Chem, Shijiazhuang 050091, Peoples R China
3.Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100039, Peoples R China
Recommended Citation
GB/T 7714
Zeng, YL,Meng, LP,Zheng, SJ,et al. B3LYP calculations of the potential energy surfaces of the thermal dissociations and the triplet ground state of pyrolysis products XN ((x)over-tilde (3)Sigma(-)) for halogen azides XN3 (X : F, Cl, Br, I)[J]. CHEMICAL PHYSICS LETTERS,2003,378(1-2):128-134.
APA Zeng, YL,Meng, LP,Zheng, SJ,&Wang, DX.(2003).B3LYP calculations of the potential energy surfaces of the thermal dissociations and the triplet ground state of pyrolysis products XN ((x)over-tilde (3)Sigma(-)) for halogen azides XN3 (X : F, Cl, Br, I).CHEMICAL PHYSICS LETTERS,378(1-2),128-134.
MLA Zeng, YL,et al."B3LYP calculations of the potential energy surfaces of the thermal dissociations and the triplet ground state of pyrolysis products XN ((x)over-tilde (3)Sigma(-)) for halogen azides XN3 (X : F, Cl, Br, I)".CHEMICAL PHYSICS LETTERS 378.1-2(2003):128-134.
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