DOI: 10.1063/1.1696784. One-Center Expansion Wavefunctions for CH3−, CH4, and CH5+

One-Center Expansion Wavefunctions for CH3−, CH4, and CH5+

10.1063/1.1696784

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

One-center expansion (OCE) wavefunctions for the species CH3−, CH4, and CH5+ are presented. These wavefunctions are expressed by configuration interaction of the singly excited states of a closed-shell ground state. The basis set consists of STO's through l=4, belonging to the irreducible representations spanned by the σ-bonding representation. In addition the calculations on CH3− and CH5+ were done as a function of nuclear geometry. These calculations indicate that CH3− has a D3h configuration rather than a C3v configuration. The molecular configuration of CH5+ was indicated to be D3h rather than C4v or C3v. The ground-state energies of CH3−, CH4, and CH5+ were calculated to be −39.236, −39.859, and −40.036 a.u., respectively. The proton affinity of methane is calculated to be approximately 5 eV.

Bibliography

Rutledge, R. M., & Saturno, A. F. (1965). One-Center Expansion Wavefunctions for CH3â, CH4, and CH5+. The Journal of Chemical Physics, 43(2), 597â602.

Authors 2

Ronald M. Rutledge (first)
Antony F. Saturno (additional)

References 14 Referenced 51

10.1103/RevModPhys.23.69 / Rev. Mod. Phys. (1951)
10.1063/1.1725489 / J. Chem. Phys. (1964)
10.1063/1.1744156 / J. Chem. Phys. (1958)
10.1063/1.1731083 / J. Chem. Phys. (1960)
10.1063/1.1733195 / J. Chem. Phys. (1962)
10.1080/00268976300100351 / Mol. Phys. (1963)
10.1007/BF00527091 / Theoret. Chim. Acta (1963)
{'key': '2024020823505535300_r8', 'first-page': '199', 'volume': 'A255', 'year': '1963', 'journal-title': 'Phil. Trans. Roy. Soc. (London)'} / Phil. Trans. Roy. Soc. (London) (1963)
{'key': '2024020823505535300_r9', 'first-page': '498', 'volume': '14', 'year': '1959', 'journal-title': 'J. Phys. Soc. (Japan)'} / J. Phys. Soc. (Japan) (1959)
10.1063/1.1730416 / J. Chem. Phys. (1959)
10.1524/zpch.1959.22.3_4.305 / Z. Physik. Chem. (1959)
10.1063/1.1733213 / J. Chem. Phys. (1962)
{'key': '2024020823505535300_r13', 'first-page': '145', 'volume': '9', 'year': '1964', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1964)
10.1524/zpch.1959.19.1_2.029 / Z. Physik. Chem. (1959)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 3:01 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 6:51 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 5:21 a.m.)
Issued	60 years, 1 month ago (July 15, 1965)
Published	60 years, 1 month ago (July 15, 1965)
Published Print	60 years, 1 month ago (July 15, 1965)

Funders 0

None

BibTeX

@article{Rutledge_1965, title={One-Center Expansion Wavefunctions for CH3−, CH4, and CH5+}, volume={43}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1696784}, DOI={10.1063/1.1696784}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rutledge, Ronald M. and Saturno, Antony F.}, year={1965}, month=jul, pages={597–602} }

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