Accurate ab initio potential energy curves and spectroscopic properties of the low-lying electronic states of OH − and SH − molecular anions

These curves were used in addition with core–valence correlation and scalar relativistic corrections for the calculations of accurate spectroscopic constants of bound states, which generally are found in excellent agreement with best available experimental and theoretical values in the literature.

The spin–orbit interactions between electronic states have been calculated for the cases in which the couplings were assumed to be responsible for perturbations and used to explain the predissociation of A 2 Σ + state of OH and SH by dissociative states 1 4 Σ − , 1 2 Σ − and 1 4 Π. Dipole moment functions were also computed along internuclear distances and used to explain polarity of these molecules in different calculated electronic states.