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Comparative Study of Diatomic Partition Function Calculations

 

作者: K. L. Shipley,  

 

期刊: Journal of Applied Physics  (AIP Available online 1969)
卷期: Volume 40, issue 7  

页码: 3037-3043

 

ISSN:0021-8979

 

年代: 1969

 

DOI:10.1063/1.1658119

 

出版商: AIP

 

数据来源: AIP

 

摘要:

Internal partition functions for 18 diatomic molecules were computed by three different methods. The computations were performed for temperatures from 500° to 30 000°K. The methods of computation are (a) Mayer and Mayer approximation, (b) direct summation to dissociation limit, and (c) direct summation including states above dissociation limit. The variation in numerical results using these three methods is negligible up to temperatures of 5000°K, although there are some exceptions for molecules containing hydrogen. At higher temperatures the Mayer and Mayer approximation gives, for most molecules, excessive values for the partition function. An indication of the importance of including excited electronic states and excluding some first rotational states is also given.

 

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