Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
Institute of Physics, Pomeranian Academy, 76-200 Soł upsk, Poland
2 Institute of Physics, Nicolaus Copernicus University, 87-100 Toruń, Poland
The Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
© EDP Sciences, Springer-Verlag, 2007