II.Rovibronic states from coupled diabatic potential energy surfaces.Theoretical study of the He-HF~+ complex

摘要

The bound rovibronic levels of the He-HF~+ complex were calculated for total angular momentum J=1/2,3/2,5/2,7/2,and 9/2 with the use of ab initio diabatic intermolecular potentials presented in Paper I and the inclusion of spin-orbit coupling.The character of the rovibronic states was interpreted by a series of calculations with the intermolecular distance R fixed at values ranging from 1.5 to 8.5A and by analysis of the wave functions.In this analysis we used approximate angular momentum quantum numbers defined with respect to a dimer body-fixed (BF) frame with its z axis parallel to the intermolecular vector R and with respect to a molecule-fixed (MF) frame with its z axis parallel to the HF~+ bond.The linear equilibrium geometry makes the He-HF~+ complex a Renner-Teller system.We found both sets of quantum numbers,BF and MF,useful to understand the characteristics of the Renner-Teller effect in this system.In addition to the properties of a "normal" semirigid molecule Renner-Teller system it shows typical features caused by large-amplitude internal (bending) motion.We also present spectroscopic data:stretch and bend frequencies,spin-orbit splittings,parity splittings,and rotational constants.