Application of a diabatic distorted wave approximation to the study of X⋯H2 (X = He, Ne, Ar) van der Waals molecules

Abstract

A diabatic rotational decoupling scheme is applied to X⋯H 2 van der Waals molecules using the anisotropic potentials of Tang and Toennies [J. Chem. Phys. 68, 5501 (1978); 74, 1148 (1981)]. We have developed the method proposed by Beswick and Requena [J. Chem. Phys. 72, 3018 (1980)] in an entirely numerical way. Attention is focused on the rotational predissociating levels and on the shape resonances of these systems. Among these resonances, a narrow orbiting and narrow overbarrier resonances are found for the complexes Ne-H2 and Ar-H2, respectively. They should be amenable to experimental observation in molecular beam scattering as well as infrared spectroscopic studies. © 1986 American Institute of Physics.