Abstract
The multireference configuration interaction (MRCI) method, based on complete-active-space self-consistent-field wave functions, has been employed to study the X 1Σ + and A 1Π 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 A 1Π state were computed.
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