Electric dipole moment and energy in H2–H2 and H2–H collisions

Abstract

The dipole moment and its derivative with respect to H₂ internuclear distance were calculated for H₂–H₂ and H₂–H collisions in the adiabatic approximation. A full configuration‐interaction model with a minimum basis set of Slater orbitals was assumed in each case. Linear, planar perpendicular, rectangular, and staggered configurations with intermolecular distances from 2.5 to 5.5. bohr were used for H₂–H₂. For H₂–H some preliminary calculations were made with three models for linear and isosceles configurations. An optimized‐orbital‐exponent model was then selected for linear, scalene, and isosceles configurations with intermolecular distance from 1 to 4 bohr. For H₂–H₂ and H₂–H the interaction energies were slightly high. However, the dipole moments were in reasonable agreement with treatments for large intermolecular distance, with one minor exception.