物理化学学报 >> 1994, Vol. 10 >> Issue (01): 92-95.doi: 10.3866/PKU.WHXB19940121

研究简报 上一篇    

Cl+CH4反应的电子相关、基组与化学反应性

居冠之, 居泉   

  1. 山东大学理论化学研究室，济南 250100
  • 收稿日期:1992-04-24 修回日期:1992-11-10 发布日期:1994-01-15
  • 通讯作者: 居冠之

Theoretical Study on Cl+CH4→HCl+CH3

Ju Guan-Zhi, , Ju Quan   

  1. Institute of Theoretical Chemistry, Shandong University, Jinan 250100
  • Received:1992-04-24 Revised:1992-11-10 Published:1994-01-15
  • Contact: Ju Guan-Zhi

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关键词: 热力学和动力学计算, 电子相关和基组, 化学反应性

Abstract:

Using the results of quantum chemistry, thermodynamic and kinetic calculations for this experimentally well studied reaction has been carried out. The adaptability of the computational results of diffrent quantum chemistry schemes (considering electronic correlation or not, and basis size) has been analyzed for the chemical reactivities (thermodynamic functions and kinetic parameters). The calculated results are in good agreement with the experimental ones using the larger basis set and considering electronic correlation, but are bad on the contrary. In addition, a set of exact thermodynamic functions and kinetic parameters has been given.

Key words: Thermodynamic and kinetic calculations, Electronic correlation and basis size, Chemical reactivities