A ONE--CENTER WAVE FUNCTION FOR THE METHANE $MOLECULE^{*}$
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Date
1959
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Publisher
Ohio State University
Abstract
The one-center expansion $method^{1}$ is employed to determine several wave functions for the ground state of the molecule $CH_{4}$. The basis orbitals used are Slater, orbitals $s, s^{1}, p, d, f, f^{\prime}, g, \ldots,$ of variable orbital exponents and principal quantum $numbers,^{-2,3}$ the molecular properties computed include total electronic energy, equilibrium CH distance, and breathing force constant. Implication regarding the head of sublimation of carbon are discussed.
Description
$^{*}$ Supported by a grant from the National Science Foundation. $^{1}$ H. W. Joy and R. G. Parr, J. Chem. Phys. 28 , 448 (1958). $^{2}$ R. G. Parr and H. W. Joy, J. Chem. Phys. 26 , 424 (1957). $^{3}$ A. F. Saturno and R. G. Parr, J. Chem. Phys. 29 , 490 (1958).
Author Institution: Department of Chemistry, Carnegie Institute of Technology
Author Institution: Department of Chemistry, Carnegie Institute of Technology