The A1Π–X1Σ+ transition in NiC Original Research

The multireference configuration interaction (MRCI) method, based on complete-active-space self-consistent-field wave functions, has been employed to study the X1Σ+ and A1Π states of NiC. Potential energy curves, dipole moments, and transition dipole moment functions (TDM) have been computed over a wide range of internuclear separations. Based on these results, the Franck–Condon factors and radiative lifetimes for several vibrational levels of the A1Π state were computed.