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

  • T. Wróblewski
  • L. Ziemczonek
  • A. M. Alhasan
  • G. P. Karwasz
Article

Abstract.

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.

Keywords

Volatile Organic Compound European Physical Journal Special Topic Density Functional Theory Calculation Isobutane Density Functional Theory Method 
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Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Authors and Affiliations

  • T. Wróblewski
    • 1
  • L. Ziemczonek
    • 1
  • A. M. Alhasan
    • 1
  • G. P. Karwasz
    • 2
  1. 1.Institute of Physics, Pomeranian AcademySoł upskPoland
  2. 2.Institute of Physics, Nicolaus Copernicus UniversityToruńPoland

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