Molecular Orbital Calculations for H3

Abstract

Calculations are made on the binding energy of H₃ using the several methods of calculation based on molecular orbitals. The results are compared to the valence bond‐plus‐ionic‐terms treatment of Hirschfelder et al., which employs the most general linear combination of products of atomic orbitals. The antisymmetrized molecular orbital treatment with configuration interaction is only slightly inferior to this treatment, while the other molecular orbital calculations are considerably inferior. These conclusions probably apply to calculations on more complex molecules.