Self-consistent calculation of the electronic structure ofand CO by the variational cellular method
- 1 September 1979
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 20 (3), 689-699
- https://doi.org/10.1103/physreva.20.689
Abstract
In this paper the variational cellular method is extended to the self-consistent calculation of diatomic molecules. This extension is based on a new variational expression for the total molecular energy the extremum of which defines the one-electron potential of the Schrödinger equation. The method was tested in the calculation of and CO and the results are very good: the binding energy and the equilibrium interatomic distances were calculated to be within less than 10% of the known experimental results.
Keywords
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