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

Ab initio potential energy curves and transition dipole moments have been calculated for the X 1 Σ + ground state and the A 1 Σ + , B 1 Π, a 3 Σ + and b 3 Π 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. [ABSTRACT FROM AUTHOR]