Relation between the total energy and eigenvalue sum for neutral atoms and molecules
- 15 November 1977
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 67 (10) , 4618-4619
- https://doi.org/10.1063/1.434625
Abstract
Ruedenberg has recently given arguments that the relation Etotal= (3/2) Eeigenvalue sum should hold approximately in molecules at their equilibrium configuration in self‐consistent field theory. A first principles justification of this result is given here. The result has already been used in earlier work on atoms. The generalization to molecules is discussed.Keywords
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