DOI: 10.1063/1.1701524. Floating Spherical Gaussian Orbital Model of Molecular Structure. I. Computational Procedure. LiH as an Example

Floating Spherical Gaussian Orbital Model of Molecular Structure. I. Computational Procedure. LiH as an Example

10.1063/1.1701524

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Frost, A. A. (1967). Floating Spherical Gaussian Orbital Model of Molecular Structure. I. Computational Procedure. LiH as an Example. The Journal of Chemical Physics, 47(10), 3707â3713.

Authors 1

Arthur A. Frost (first)

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Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 4:57 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 9:59 p.m.)
Indexed	15 hours, 51 minutes ago (Sept. 3, 2025, 6:58 a.m.)
Issued	57 years, 9 months ago (Nov. 15, 1967)
Published	57 years, 9 months ago (Nov. 15, 1967)
Published Print	57 years, 9 months ago (Nov. 15, 1967)

Funders 0

None

BibTeX

@article{Frost_1967, title={Floating Spherical Gaussian Orbital Model of Molecular Structure. I. Computational Procedure. LiH as an Example}, volume={47}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1701524}, DOI={10.1063/1.1701524}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Frost, Arthur A.}, year={1967}, month=nov, pages={3707–3713} }

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