Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (01): 92-95.doi: 10.3866/PKU.WHXB19940121

• Note • Previous Articles    

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


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