<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculations of the collision-induced dipole in He–H2. II. SCF results and comparison with experiment

Abstract

Using the SCF-LACAO method we have calculated dipole moments of the He–H2 ’’supermolecule’’ for a number of geometries pertinent for the interpretation of the collision-induced IR spectrum. From the results parametrized expressions for μ have been obtained, which are compared with expressions used earlier in experimental analyses. Beside the contributions to μ from the isotropic overlap and He induction by the H2-quadrupole, we have found that also the interference of the latter term with the corresponding short range term is important. The zeroth moments of the spectral densities of the rotation–translation band and the enhanced fundamental band have been calculated and are compared with recent experiments.