DOI: 10.1063/1.1670388. SCF-MO's and Molecular Properties of Methane

SCF-MO's and Molecular Properties of Methane

10.1063/1.1670388

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

SCF-MO's of the CH4 molecule have been calculated for the experimental geometry by using bases of up to 39 STO's. The best molecular energy obtained is −40.20452 a.u. The ground-state wavefunctions have been utilized to compute some one-electron properties, viz., the electric octupole moment, the electric field gradient at the protons, and the diamagnetic susceptibility. In addition, the electric polarizability and the paramagnetic susceptibility have been evaluated using a perturbed H–F calculation.

Bibliography

Arrighini, G. P., Guidotti, C., Maestro, M., Moccia, R., & Salvetti, O. (1968). SCF-MOâs and Molecular Properties of Methane. The Journal of Chemical Physics, 49(5), 2224â2229.

Authors 5

G. P. Arrighini (first)
C. Guidotti (additional)
M. Maestro (additional)
R. Moccia (additional)
O. Salvetti (additional)

References 38 Referenced 63

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:22 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 11:06 p.m.)
Indexed	1 year, 2 months ago (June 15, 2024, 4:30 a.m.)
Issued	56 years, 11 months ago (Sept. 1, 1968)
Published	56 years, 11 months ago (Sept. 1, 1968)
Published Print	56 years, 11 months ago (Sept. 1, 1968)

Funders 0

None

BibTeX

@article{Arrighini_1968, title={SCF-MO’s and Molecular Properties of Methane}, volume={49}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1670388}, DOI={10.1063/1.1670388}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Arrighini, G. P. and Guidotti, C. and Maestro, M. and Moccia, R. and Salvetti, O.}, year={1968}, month=sep, pages={2224–2229} }

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