Resumen de Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems.
Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H2+, H2, He2+, He2 gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region. Correct bond lengths and about 85% of the experimental bond energies are obtained, giving a satisfactory first account of 1-electron (H2+), 2-electron (H2), 3-electron (He2+) chemical bonds and an adequate description of the corresponding Pauli repulsion in He+He.
