Self-consistent molecular orbital calculations on π-electron systems. Part 3.—The σ-electrons in borazine

Abstract

The valency electron self-consistent molecular orbital method CNDO/2 is used to obtain the minimum energy as a function of the BN, BH, and NH bond lengths in borazine. The charge distribution of the σ- and π-electrons differs from the values given in part 1. Reasonable values for the bond lengths, quadrupole coupling constants and ionization potentials are obtained; but the force constants seem too high. The highest filled orbital is of σ-type.