Electronic Wavefunction for the Ground State of Methane

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Abstract
A single determinant wavefunction for the ground state of the methane molecule is constructed from molecular orbitals which are expressed as linear combinations of Slater orbitals centered on the carbon and hydrogen nuclei. The coefficients of the atomic orbitals in these expansions are determined by the LCAO—SCF procedure. The total molecular energy obtained is —39.86 a.u. The electronic charge density is plotted in a plane containing the carbon nucleus and two hydrogen nuclei.