An extended Wolfsberg-Helmholz calculation on CuF6-4
作者:
Helge Johansen,
C.J. Ballhausen,
期刊:
Molecular Physics
(Taylor Available online 1966)
卷期:
Volume 10,
issue 2
页码: 175-181
ISSN:0026-8976
年代: 1966
DOI:10.1080/00268976600100221
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A semi-empirical calculation of the orbital energy levels of CuF6-4has been performed using the Wolfsberg-Helmholz approximations as extended by Ballhausen and Gray. The calculated value of 10Dqis rather insensitive to the initial assumptions and is in good agreement with experiments. The location of the ‘non-bonding’t1ulevel is on the other hand found to be very dependent upon the atomic wavefunctions used.
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