Date of Award
The Gaussian wavefunctions recently reported by Kim an d Hirschfelder were found to be in error due t o incorrect formulas for two integrals . The interaction potentials calculated in terms of t he corrected wave-f unctions are found to be in reasonable accord with the exact results of Kolos and Wolniewicz. near the equilibrium separation but in relatively poor accord at moderately large internuclear separations . A scaling of the energy and length to fit the exact curve at its minimum did not ameliorate the situation . For the H2 isoelectronic sequence it was found that scaling the H2 optimized orbital exponent by z and the internuclear distance by Z allowed the prediction of the fully optimized energy of other members of the sequence to within ( at worst ) 1%.
Brenner, Stephen Louis, "A gaussian wavefunction for the isoelectronic sequence of two-electron homonuclear diatomic molecules" (1969). Graduate Dissertations and Theses. 116.