The gas-phase thermochemistry of SeFn, SeFn+, and SeFn- (n=1-6) from Gaussian-3 calculations

Quantum chemistry calculations have been carried out on selenium fluorides SeF1-6 at Gaussian-3 level for thermodynamic properties including the enthalpies of formation, adiabatic ionization potentials, electron affinities, and the appearance energies of cation fragments in the photoionization of SeF6. The G3 calculations on SeH0-20.+/- 1 and enthalpy of formation of SeF6 are in excellent agreement with experiments; however, the appearance energies of SeF2-5+ fragments from photoionization of SeF6 and other quantities are in large disagreement with the existing experimental measurement and previous theoretical predictions. (C) 2007 Elsevier B.V. All rights reserved.