<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 3Σ<i>g</i>+ and 3Σ<i>u</i>+ states of singly excited Ar2

Abstract

CI calculations were performed for the 3Σg+ and 3Σu+ excimer states of Ar2 using molecular orbitals determined by MCSCF calculations. The 3Σg+ state has a small barrier and shallow well, as expected from analogy with other rare gas dimers. The deeply bound 3Σu+ potential curve has a well depth of 0.68 eV at an internuclear separation of 4.59 ao. Elastic scattering on these curves was calculated and compared with experimental data. The primary rainbow from the 3Σu+ state is found to be in excellent agreement with observation.