THE MRSDCI STUDIES OF 4 LOW-LYING ELECTRONIC STATES OF THE BF2 RADICAL

The equilibrium geometries, excitation energies, force constants, and vibrational frequencies for four low-lying electronic states X 2A1, 2B1, 2B2, and 2A2 of the BF2 radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated excitation energy for X 2A1 --> 2B1 is in agreement with available experimental data. The electronic transition dipole moments, oscillator strengths for the 2B1 --> X 2A1 and 2B2 --> X 2A1 transitions, radiative lifetimes for the 2B1 and 2B2 states, and the spin properties for the X 2A1 state are calculated based on the MRSDCI wave functions, predicting results in reasonable agreement with available experimental data.