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

• Published in: The Journal of chemical physics 1973-12, Vol.59 (12), p.6468-6477
• Main Author: Patch, R. W.
• Format: Article
• Language: English
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.1680027

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.