Density functional theory and resonance Raman investigation of the ultraviolet electronic excited states of CF2I2

We report density functional theory calculation results that examine the ultraviolet electronic transitions of CF2I2 and CH2I2. We make preliminary assignments of several transitions to the ultraviolet absorption spectra of CF2I2 and CH2I2. We compare our present results to previous experimental and computational work. We also examine the molecular orbitals involved in the electronic transitions assigned to the absorption spectra. (C) 2000 Elsevier Science B.V. All rights reserved.