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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