Ab-initiovalence bond calculations on the He-He potential curve using small bases
- 1 April 1975
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 29 (4) , 1181-1188
- https://doi.org/10.1080/00268977500101001
Abstract
In studying methods for the ab-initio calculation of Van der Waals interactions which can be extended to larger molecules, we have tested the Valence Bond scheme on the He2 system. This method looks promising, as it appears to yield in one consistent formalism both the attractive dipole—dipole terms and the repulsive exchange terms with reasonable accuracy, using only a simple orbital basis and a very small number of VB structures.Keywords
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