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B3LYP calculations of the potential energy surfaces of the thermal dissociations and the triplet ground state of pyrolysis products XN(x̃ 3Σ−) for halogen azides XN3 (X: F, Cl, Br, I)

✍ Scribed by Yanli Zeng; Lingpeng Meng; Shijun Zheng; Dianxun Wang

Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 425 KB
Volume: 378
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(03)01265-x

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✦ Synopsis

Mechanisms of XN 3 (X: F, Cl, Br, I) dissociations are proposed based on B3LYP calculated potential energy surfaces. The energy gaps between the ground-state reactants XN 3 ðx x 1 A 0 Þ and the intersystem crossing (ISC) points are only a little lower than respective potential energy barriers of the spin-allowed reactions, XN 3 ðx

The ISC point, therefore, is considered as a Ôtransition stateÕ of the spin-forbidden reactions,

The methods of IRC and topological analysis of electron density are used to predict the thermal dissociation pathway of the reactions studied.

B3LYP calculations of the potential energy surfaces of the thermal dissociations and the triplet ground state of pyrolysis products XN(x̃&#xa0;3Σ−) for halogen azides XN3 (X: F, Cl, Br, I)

✦ Synopsis

B3LYP calculations of the potential energy surfaces of the thermal dissociations and the triplet ground state of pyrolysis products XN(x̃ 3Σ−) for halogen azides XN3 (X: F, Cl, Br, I)