摘要: Abstract The multireference configuration interaction (MRCI) method, based on complete-active-space self-consistent-field wave functions, has been employed to study the X 1 Σ + and A Π states of NiC. Potential energy curves, dipole moments, transition moment functions (TDM) have computed over a wide range internuclear separations. Based these results, Franck–Condon factors radiative lifetimes for several vibrational levels state were computed.
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