Ab initio potential energy curves and transition dipole moments for the low-lying electronic states of NeH+

Abstract

Ab initio potential energy curves and transition dipole moments have been calculated for the X1Σ+ ground state and the A1Σ+, B1Π, a3Σ+ and b3Π excited states of the NeH+ ion. Calculations were carried out at the MRCI level of theory with large active space and basis sets, including the scalar-relativistic and spin–orbit corrections. All excited states have bound potential energy curves with a few bound vibrational levels. Einstein A coefficients and average lifetimes for the excited state vibrational levels were calculated from the transition dipole moments. It was found that although the spin–orbit splitting is small for the Ne+ ion, some spin-forbidden transitions gain significant intensity from the mixing of singlet and triplet states.