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Electronic potential energy surfaces for the reaction K+NaCl=KCl+Na

 

作者: A.C. Roach,   M.S. Child,  

 

期刊: Molecular Physics  (Taylor Available online 1968)
卷期: Volume 14, issue 1  

页码: 1-15

 

ISSN:0026-8976

 

年代: 1968

 

DOI:10.1080/00268976800100011

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The six lowestσ-bonded potential surfaces for the reaction K+NaCl=KCl+Na have been calculated on a semi-empirical model with a single valence electron in the field of the three closed shell ions. A simple method is proposed by which the energetic effects of valence-core orthogonalization, which are of crucial importance in the calculations, may be included in the potentials of the ions. Test calculations on the ions Na2+and K2+are in good agreement with experiment.

 

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