An ab initio study on the reaction of CH and NO~2: I.  Thermodynamics of the reaction

Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (5): 515-518. Previous Articles Next Articles

Original Articles

CH自由基和NO~2反应研究: I. 反应的热力学计算

朱卡克;甘正汀;苏克和;王育彬;文振翼

西北大学现代物理研究所

发布日期:2000-05-15

An ab initio study on the reaction of CH and NO~2: I. Thermodynamics of the reaction

Zhu Kake;Gan Zhengting;Su Kehe;Wang Yubin;Wen Zhenyi

Published:2000-05-15

Abstract

The possible products and intermediates of the title reaction were studied theoretically by means of the Gaussian-3 model calculation. The stationery structures and the electronic states of the reactants, products and intermediates were found. Their energies were detected. The thermodynamics of possible reactions are discussed. The calculated results were in good agreement with the recent experimental ones. Some of the extraordinary values were also studied by MRCISD method, and finally the discrepancies were discussed.

Key words: THERMODYNAMIC CALCULATIONS, ENTHALPY, NITROGEN OXIDE, HYDROCARBONS, FREE RADICAL REACTION

CLC Number:

O642

Cite this article

Zhu Kake;Gan Zhengting;Su Kehe;Wang Yubin;Wen Zhenyi. An ab initio study on the reaction of CH and NO~2: I. Thermodynamics of the reaction[J]. Acta Chimica Sinica, 2000, 58(5): 515-518.

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CH自由基和NO~2反应研究: I. 反应的热力学计算

An ab initio study on the reaction of CH and NO~2: I. Thermodynamics of the reaction

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