Atomic and molecular calculations with the model potential method. I
- 1 April 1974
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 60 (7) , 2779-2786
- https://doi.org/10.1063/1.1681443
Abstract
A new formulation of the model potential method is introduced for atoms and molecules. The model potential consists of a static local potential which simulates the effect of the Coulomb and the exchange of the atomic core electrons and a set of projection operators which prevents the collapse of the valence shell orbitals into the inner cores. A mathematical analysis of the proposed model potential is given as well as numerical results of calculations for the second row atoms Li through Ne. No essential difficulties are expected on obtaining satisfactory results for heavier atoms. Advantages in applying the present method to the all‐valence‐electron molecular calculations are also discussed.Keywords
This publication has 4 references indexed in Scilit:
- Valence-electron-only calculations of electronic structureChemical Physics Letters, 1973
- Valence Electron Studies with Gaussian-Based Model Potentials and Gaussian Basis Functions. I. General Discussion and Applications to the Lowest s and p States of Li and NaThe Journal of Chemical Physics, 1972
- Coupling Operator Method in the SCF TheoryThe Journal of Chemical Physics, 1969
- The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matricesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1959