Correlation effects and the bonding in Mo2 and Cr2
- 10 February 1982
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 45 (2) , 285-293
- https://doi.org/10.1080/00268978200100231
Abstract
Calculations of the potential energy curves of the ground states of Mo2 and Cr2 are described, using a number of configuration interaction treatments including varying degrees of left-right correlation. Optimization of the form of the one-electron orbitals used in these configuration interaction expansions is necessary to predict binding. The calculated potential curves are discussed in the light of the available experimental data.Keywords
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