AB-INITIO STUDY OF SEVERAL ELECTRONIC STATES OF THE CF2 RADICAL

The equilibrium geometries, excitation energies, force constants, and vibrational frequencies for several low-lying electronic states X 1A1, B-3(1), B-1(1), 3A2, 1A2, B-3(2), and B-1(2) of the CF2 radical have been calculated at the MRSDCI level with a triple-zeta plus double polarization (TZ + 2P) basis set. Our calculations imply that the X 1A1 --> B-3(2) and X 1A1 --> B-1(2) transitions may correspond to new band systems near 1500 and 1350 angstrom in the absorption spectrum of CF2 of ref 14. Our calculated excitation energies and vibrational frequencies for the ground state X 1A1 and excited states B-3(1), B-1(1), B-3(2), and B-1(2) of CF2 are in good agreement with available experimental data. Electronic transition dipole moments, oscillator strengths for the B-1(1) --> X 1A1 and B-1(2) --> X 1A1 transitions, and radiative lifetimes for the B-1(1) and B-1(2) states are calculated by using the MRSDCI wave functions, predicting results in reasonable agreement with available experimental results.