A b i n i t i o calculation of spin–orbit coupling constant in diatomic molecules
- 1 March 1980
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (5), 3438-3439
- https://doi.org/10.1063/1.439540
Abstract
The spin–orbit coupling constant is calculated for several diatomic hydrides and oxides in the Hartree–Fock framework. No approximations have been made. The effect of the two center two electron integrals on the calculated results is discussed.Keywords
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