A One-Center Wave Function for the Hydrogen Molecule

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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.

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