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
Valence (chemistry)Valence electronAtomic physicsAtomic orbitalPotential methodElectronCore electronCoulombElectric potentialPhysicsAtomic theoryAtomic modelChemistryQuantum mechanicsComputer scienceAlgorithm
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Publication Info
- Year
- 1974
- Type
- article
- Volume
- 60
- Issue
- 7
- Pages
- 2779-2786
- Citations
- 341
- Access
- Closed
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Cite This
Vjera Bonifačić,
Sigeru Huzinaga
(1974).
Atomic and molecular calculations with the model potential method. I.
The Journal of Chemical Physics
, 60
(7)
, 2779-2786.
https://doi.org/10.1063/1.1681443
Identifiers
- DOI
- 10.1063/1.1681443