CONFIGURATION INTERACTION IN THE HYDROGEN $MOLECULE^{*}$
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Date
1958
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Ohio State University
Abstract
“A configuration interaction study of the ground state of the $H_{2}$ molecule has been made, using approximate LCAO molecular orbitals to build various $^{1}\Sigma^{+}_{g}$ wave functions. The forms of the molecular orbitals are $\sigma_{a,u}-(1/\sqrt{2})(\chi_{a}\pm \chi_{b}$ and $\pi_{\mu, \epsilon}=(1/\sqrt{2})(2{p}\pi_{a}\pm 2{p}\pi_{b})$ where $\chi$ represents a 1s, 2s, or $2{p}\sigma$ Slater atomic orbital. Computations have been made with up to 12 configurations, using the 1103 digital computer at Wright-Patterson Air Force Base. The configurations and the effective nuclear charges were chosen to reduce the correlation energy as much as possible. To this end, open-shell configurations were also used; e.g. $[\sigma_{g}1{s}(1)\sigma_{g}1{s}^{\prime}(2)+\sigma_{g}1{s}^{\prime}(1)\sigma_{g}1{s}(2)]$ where $\zeta_{1{s}}\neq\zeta_{1{s}^{\prime}}$. Computations varying the $\zeta^{\prime}{s}$ are still in progress. The best result to date, obtained with 10 configurations, yields a binding energy of 4.52 e.v., compared with an experimental value of 4.72 e.v.”
Description
$^{*}$This work assisted by a grant from the National Sciecne Foundation and by a contract with the U. S. Air Force Office of Scientifie Research.
Author Institution: Laboratory of Molecnlar Strueture and Spectra, Department of Physics, The University of Chicago
Author Institution: Laboratory of Molecnlar Strueture and Spectra, Department of Physics, The University of Chicago