ABINITIO STUDY OF THE HEAR+ ION - POTENTIAL-ENERGY CURVES FOR THE LOWEST STATES, SPIN-ORBIT-COUPLING AND PREDISSOCIATION RATES

Multi-reference configuration interaction calculations are carried out for the three lowest states, X 2Σ+, A 2Π and B 2Σ+, of the HeAr+ ion. The spin-orbit interaction between the Born-Oppenheimer states X 2Σ+ and A 2Π is calculated up to second order by employing the Breit-Pauli Hamiltonian. The results are employed to construct the potentials for 2Π 1 2 and 2Π 1 2 states. Predissociation rates of the rotational levels in the 2Π 1 2(v=0) state are also calculated on the basis of the computed ab initio data, taking into account radial coupling between the X 2Σ+ and A 2Π 1 2 states. © 1990.