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Citation: Ju Guan-Zhi, Ju Quan. Theoretical Study on Cl+CH₄→HCl+CH₃[J]. Acta Physico-Chimica Sinica, ;1994, 10(01): 92-95. doi: 10.3866/PKU.WHXB19940121 shu

Theoretical Study on Cl+CH₄→HCl+CH₃

Ju Guan-Zhi ,
^, ,
Ju Quan ^,

1.
Institute of Theoretical Chemistry, Shandong University, Jinan 250100

Corresponding author: , Ju Quan,
Received Date: 24 April 1992
Available Online: 15 January 1994

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 od 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.
- Thermodynamic and kinetic calculations,
- Electronic correlation and basis size,
- Chemical reactivities
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Theoretical Study on Cl+CH₄→HCl+CH₃