Theoretical studies of hydrogenhyphen;rare gas complexes: HenH and HenHplus;clusters

摘要

Results of LCAOhyphen;SCFhyphen;MO calculations of the ground states of HenH and HenHplus;clusters (nequals; 1ndash;4) are presented and discussed. A potential energy surface is reported for the collinear He2Hplus;system and for selected nonlinear arrangements. The relative stability of the various complexes is explored, and some preliminary excited state calculations are reported. Based on these calculations a speculation is made regarding the possible identity of the matrix isolated species responsible for the infrared bands observed by Bondybey and Pimentel in certain hydrogenhyphen;rare gas mixtures.