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Czechoslovak Journal of Physics

, Volume 56, Supplement 2, pp B1110–B1115 | Cite as

Proton affinities of simple organic compounds

  • T. Wróblewski
  • L. Ziemczonek
  • K. Szerement
  • G. P. Karwasz
Article

Abstract

The Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.

Key words

proton affinity ionization processes 

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Copyright information

© Institute of Physics, Academy of Sciences of Czech Republic 2006

Authors and Affiliations

  • T. Wróblewski
    • 1
  • L. Ziemczonek
    • 1
  • K. Szerement
    • 1
  • G. P. Karwasz
    • 1
  1. 1.Institute of PhysicsPomeranian Pedagogical AcademySlupskPoland

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