DOI: 10.1063/1.1672021. SCF MO's and Molecular Properties of Methyl Fluoride

SCF MO's and Molecular Properties of Methyl Fluoride

10.1063/1.1672021

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The SCF MO's of CH3F have been calculated by using bases of up to 47 STO's. The best molecular energy obtained is − 139.0612 a.u. The ground-state wavefunctions have been utilized to compute several observables corresponding to one-electron operators, viz., the electric dipole, quadrupole, and octopole moments, the electric field gradient at the carbon atom and at the proton, and the diamagnetic part of the susceptibility. In addition, by using the coupled HF perturbation theory, the electric polarizability and the paramagnetic part of the susceptibility have been computed.

Bibliography

Arrighini, G. P., Guidotti, C., Maestro, M., Moccia, R., & Salvetti, O. (1969). SCF MOâs and Molecular Properties of Methyl Fluoride. The Journal of Chemical Physics, 51(2), 480â486.

Authors 5

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

References 21 Referenced 23

10.1063/1.1670388 / J. Chem. Phys. (1968)
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{'key': '2024020905102807500_r5', 'volume': '18', 'year': '1965', 'journal-title': 'Chem. Soc. (London), Spec. Publ.'} / Chem. Soc. (London), Spec. Publ. (1965)
{'key': '2024020905102807500_r6'}
{'key': '2024020905102807500_r7'}
{'key': '2024020905102807500_r8', 'first-page': '21', 'volume': '1', 'year': '1958', 'journal-title': 'Natl. Bur. Std. (U.S.) Circ.'} / Natl. Bur. Std. (U.S.) Circ. (1958)
10.1063/1.1731714 / J. Chem. Phys. (1961)
10.1146/annurev.pc.07.100156.001355 / Ann. Rev. Phys. Chem. (1956)
{'key': '2024020905102807500_r11', 'first-page': '50', 'volume': '3', 'year': '1958', 'journal-title': 'Khim. Tekhnol. Topliv. Masel'} / Khim. Tekhnol. Topliv. Masel (1958)
{'key': '2024020905102807500_r11a', 'first-page': '1472', 'volume': '32', 'year': '1958', 'journal-title': 'Zh. Fiz. Khim.'} / Zh. Fiz. Khim. (1958)
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10.1103/PhysRev.126.1028 / Phys. Rev. (1962)
10.1063/1.1733693 / J. Chem. Phys. (1963)
10.1016/0009-2614(67)85063-2 / Chem. Phys. Letters (1967)
10.1063/1.1670155 / J. Chem. Phys. (1968)
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10.1103/PhysRev.101.1298 / Phys. Rev. (1956)

Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:22 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 12:24 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 12:27 a.m.)
Issued	56 years, 1 month ago (July 15, 1969)
Published	56 years, 1 month ago (July 15, 1969)
Published Print	56 years, 1 month ago (July 15, 1969)

Funders 0

None

BibTeX

@article{Arrighini_1969, title={SCF MO’s and Molecular Properties of Methyl Fluoride}, volume={51}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1672021}, DOI={10.1063/1.1672021}, number={2}, 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={1969}, month=jul, pages={480–486} }

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