Floating Spherical Gaussian Orbital Model of Molecular Structure. I. Computational Procedure. LiH as an Example
- 15 November 1967
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 47 (10), 3707-3713
- https://doi.org/10.1063/1.1701524
Abstract
The Kimball—Neumark spherical Gaussian orbital model is extended to apply to the singlet ground states of the general molecule with localized orbitals. Formulas are presented for energy, electron density, dipole moment, and the forces on nuclei and the computational procedure is described. The model is applied to LiH and the results are discussed in detail.Keywords
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