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

T. Wróblewski; Leszek Ziemczonek; A. Alhasan; G.p. Karwasz

doi:10.1140/epjst/e2007-00126-7

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

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.

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Authors (4)

T. Wróblewski
- Akademia Pomorska w Słupsku .
Leszek Ziemczonek dr
- Pomeranian Academy .
A. Alhasan
- Akademia Pomorska w Słupsku .
G.p. Karwasz
- Uniwersytet Mikołaja Kopernika .

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Category:: Articles
Type:: artykuł w czasopiśmie wyróżnionym w JCR
Published in:: The European Physical Journal-Special Topics no. 144, edition 1, pages 191 - 195,
ISSN: 1951-6355
Language:: English
Publication year:: 2007
Bibliographic description:: Wróblewski T., Ziemczonek L., Alhasan A., Karwasz G.: Ab initio and density functional theory calculations of proton affinities for volatile organic compounds// The European Physical Journal-Special Topics. -Vol. 144, iss. 1 (2007), s.191-195
DOI:: Digital Object Identifier (open in new tab) 10.1140/epjst/e2007-00126-7
Verified by:: Gdańsk University of Technology