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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
Journal article   Peer reviewed

Ab initio and density functional theory calculations of proton affinities for volatile organic compounds

T. Wroblewski, L. Ziemczonek, A. M. Alhasan and G. P. Karwasz
The European physical journal. ST, Special topics, Vol.144(1), pp.191-195
01/05/2007
DOI: https://doi.org/10.1140/epjst/e2007-00126-7

Abstract

Physical Sciences Physics Physics, Multidisciplinary Science & Technology
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.

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