DOI: 10.1063/1.1840649. Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set

Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set

10.1063/1.1840649

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Molecular orbital wavefunctions are given for methane for three closely spaced values of the C–H distance near equilibrium. The basis set is a minimum set of Slater orbitals with optimized orbital exponents. The energies are less than 0.1 a.u. from estimated Hartree—Fock energies. Other properties of the molecule, including force constant, quadrupole coupling constant, and octopole moment are computed. Localized molecular orbitals have been determined for one case.

Bibliography

Pitzer, R. M. (1967). Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set. The Journal of Chemical Physics, 46(12), 4871â4875.

Authors 1

Russell M. Pitzer (first)

References 26 Referenced 115

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{'key': '2024020902255076500_r7'}
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{'key': '2024020902255076500_r12', 'first-page': '2688', 'volume': '38', 'year': '1963', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1963)
{'key': '2024020902255076500_r12a'}
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Dates

Type	When
Created	20 years, 7 months ago (Jan. 5, 2005, 11:35 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 9:26 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 1:21 a.m.)
Issued	58 years, 2 months ago (June 15, 1967)
Published	58 years, 2 months ago (June 15, 1967)
Published Print	58 years, 2 months ago (June 15, 1967)

Funders 0

None

BibTeX

@article{Pitzer_1967, title={Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set}, volume={46}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1840649}, DOI={10.1063/1.1840649}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pitzer, Russell M.}, year={1967}, month=jun, pages={4871–4875} }

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