A gaussian wavefunction for the isoelectronic sequence of two-electron homonuclear diatomic molecules

<p>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%.</p>

Level thesis:degree_level

Thesis

Discipline thesis:degree_discipline

Mathematical Sciences

Year

1969

Author dc:creator

• Brenner, Stephen Louis

Repository record dc:identifier

https://orb.binghamton.edu/dissertation_and_theses/116

OAI identifier oai:identifier

oai:orb.binghamton.edu:dissertation_and_theses-1121