DOI: 10.1063/1.1744156. A One-Center Wave Function for the Hydrogen Molecule

A One-Center Wave Function for the Hydrogen Molecule

10.1063/1.1744156

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Slater atomic orbitals, s, p, d, etc., centered at the molecular midpoint and having variable orbital exponents and variable principal quantum numbers, are used to construct a seven-term wave function for the ground state of the hydrogen molecule of the form Ψ=C1(ssI)+C2(sIIsIII)+C3(sIVd0)+C4(sVg0)+C5(p0p0)+C6(p+1p−1)+C7(p0′f0). Values for the seven linear coefficients, the twelve orbital exponents and the twelve principal quantum numbers are determined by the variational method. The total molecular energy obtained is — 1.15883 a.u., or 31.53 ev (exptl. 31.96 ev), corresponding to a binding energy of 4.32 ev (exptl. 4.75 ev). A ten-term function of similar form is constructed which gives a binding energy of 4.34 ev.

Bibliography

Joy, H. W., & Parr, R. G. (1958). A One-Center Wave Function for the Hydrogen Molecule. The Journal of Chemical Physics, 28(3), 448â453.

Authors 2

Hubert W. Joy (first)
Robert G. Parr (additional)

References 43 Referenced 98

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Dates

Type	When
Created	20 years, 7 months ago (Jan. 5, 2005, 9:04 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 1:39 p.m.)
Indexed	1 month, 2 weeks ago (July 2, 2025, 3:28 p.m.)
Issued	67 years, 5 months ago (March 1, 1958)
Published	67 years, 5 months ago (March 1, 1958)
Published Print	67 years, 5 months ago (March 1, 1958)

Funders 0

None

BibTeX

@article{Joy_1958, title={A One-Center Wave Function for the Hydrogen Molecule}, volume={28}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1744156}, DOI={10.1063/1.1744156}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Joy, Hubert W. and Parr, Robert G.}, year={1958}, month=mar, pages={448–453} }

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