Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method

We give a detailed examination of potential energy curves of the singlet and triplet states of CFCl correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi-reference configuration interaction/cc-pV(T+d)Z level with the other two geometric parameters fixed at the X? state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.