The polarizability of H2in the triplet state

摘要

Results of the first accurateabinitiocalculation of the polarizability of H2in the lowest triplet state are presented, providing the simplest quantum mechanical model for the effects of nonbonding interactions on molecular polarizabilities. When overlap is significant, the computed polarizability anisotropy is smaller than the dipolehyphen;inducedndash;dipole value, but somewhat larger than that obtained from the original Oxtobyndash;Gelbart continuumndash;dielectric model. Two models equivalent in first order, the simple electrostatic model introduced by Clarke, Madden, and Buckingham, and the continuumndash;dielectric model as modified by Oxtoby, give fairly good values for the pair polarizability if an additive exchange correction is included.