AB-INITIO STUDY OF LOW-LYING ELECTRONIC STATES OF THE PF2 RADICAL

The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low-lying electronic states X(2)B(1), (2)A(1), B-2(2) and (2)A(2) of the PF2 radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated geometry, force constants, and vibrational frequencies for the X(2)B(1) State are in good agreement with experimental data. The electronic transition moments, oscillator strengths for the (2)A(1) --> X(2)B(1) and (2)A(2) --> X(2)B(1) transitions, and radiative lifetimes for the (2)A(1) and (2)A(2) states are calculated based on the MRSDCI wave functions. (C) 1994 by John Wiley and Sons, Inc.