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

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. C...

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Veröffentlicht in:	The European physical journal. ST, Special topics Special topics, 2007-05, Vol.144 (1), p.191-195
Hauptverfasser:	Wróblewski, T., Ziemczonek, L., Alhasan, A. M., Karwasz, G. P.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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