The frozen-core approximation for diatomic molecules. II. the b 3 Σ u+, a 3 Σ g+ and E, F 1 Σ g+ states of H2

Abstract

For pt.I see abstr. A42898 of 1972. Minimum configuration MO wavefunctions appropriate for small internuclear separations, R<or=4.0 au, are employed with the context of a frozen-core approximation to calculate total electronic energies for the b 3 Sigma u+, a 3 Sigma g+, and E, F 1 Sigma g + states of H2. The results are in good agreement with refined variational calculations over this range. Transition moments and oscillator strengths for the E, F to B and a to B electronic transitions have also been computed. Those for the E, F to B transition are in fair agreement with those of Wolniewicz (1969), suggesting that the present results for the a to b transition (which have not been calculated previously) will be of comparable accuracy. Show more