Ab initio SCF and CI study of the electronic structure and spectrum of the chlorine difluoride radical

Abstract

Equilibrium geometries of the ground (X 2A 1) and the first excited electronic state ( 2Π u), the barrier to linearity in the ground state, vertical excitation energies and associated oscillator strengths or lifetimes of various excited states have been calculated for the chlorine difluoride radical ClF 2 by ab initio SCF and CI methods. The observed absorption maximum at 320 nm (3.87 eV) may be assigned either to the X 2A 1 → 2A 1 or X 2A 1 → 1 2B 2 transition.