DOI: 10.1063/1.1730858. Ground State Electronic Wave Function of Methane

Ground State Electronic Wave Function of Methane

10.1063/1.1730858

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An approximate electronic wave function for the ground state of CH4, in the equilibrium nuclear configuration, has been obtained by a variational calculation. Approximate Hartree-Fock molecular orbitals are expanded as linear combinations of a set of basis orbitals of the form f(x, y, z) exp(—ar2) centered on carbon and hydrogen. Five independent s orbitals and two p orbitals on carbon are combined with one simple Gaussian orbital on each hydrogen nucleus. The parameters specifying these orbitals were obtained by preliminary variational calculations on the carbon atom. Correlation effects due to all possible Slater determinants constructed from these orbitals are calculated by a perturbation method. Parallel calculations with the same orbitals were carried out on the 3P ground state of carbon. Calculated ionization potential and dissociation energy are compared with experimental values.

Bibliography

Nesbet, R. K. (1960). Ground State Electronic Wave Function of Methane. The Journal of Chemical Physics, 32(4), 1114â1122.

Authors 1

R. K. Nesbet (first)

References 35 Referenced 61

{'key': '2024020819072221300_r1', 'first-page': '125', 'volume': 'A201', 'year': '1950', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1950)
{'key': '2024020819072221300_r1a', 'first-page': '136', 'volume': 'A217', 'year': '1953', 'journal-title': 'Proc. R. Soc. London, Ser. A'} / Proc. R. Soc. London, Ser. A (1953)
{'key': '2024020819072221300_r1b', 'first-page': '139', 'volume': 'A245', 'year': '1952', 'journal-title': 'Phil. Trans. Roy. Soc. (London)'} / Phil. Trans. Roy. Soc. (London) (1952)
{'key': '2024020819072221300_r1c', 'first-page': '57', 'volume': 'A246', 'year': '1954', 'journal-title': 'Phil. Trans. Roy. Soc. (London)'} / Phil. Trans. Roy. Soc. (London) (1954)
{'key': '2024020819072221300_r2', 'first-page': '542', 'volume': 'A200', 'year': '1950', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1950)
{'key': '2024020819072221300_r3', 'first-page': '312', 'volume': 'A230', 'year': '1955', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1955)
{'key': '2024020819072221300_r4'}
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{'key': '2024020819072221300_r7'}
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{'key': '2024020819072221300_r8', 'first-page': '155', 'volume': 'A202', 'year': '1950', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1950)
{'key': '2024020819072221300_r8a', 'first-page': '1', 'volume': 'A198', 'year': '1949', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1949)
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Dates

Type	When
Created	20 years, 8 months ago (Jan. 5, 2005, 9:34 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 2:23 p.m.)
Indexed	4 months, 3 weeks ago (April 10, 2025, 1:10 a.m.)
Issued	65 years, 5 months ago (April 1, 1960)
Published	65 years, 5 months ago (April 1, 1960)
Published Print	65 years, 5 months ago (April 1, 1960)

Funders 0

None

BibTeX

@article{Nesbet_1960, title={Ground State Electronic Wave Function of Methane}, volume={32}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1730858}, DOI={10.1063/1.1730858}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Nesbet, R. K.}, year={1960}, month=apr, pages={1114–1122} }

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