Complete basis set ab initio computational study of ionization potential, electron affinity and the C-F bond dissociation energy for perfluorinated methane derivatives |
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Authors: | Branko S Jursic |
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Institution: | (1) Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA, US |
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Abstract: | A computational study of perfluorinated methane derivatives was performed with complete basis set ab initio methods. The
total energies for their neutral, cation, and anionic states were computed. From these values, the energy gaps between different
electronic states, ionization potentials, electron affinities, and C-F bond dissociation energies were calculated. The computed
values are compared with experimental data and the reliability of complete basis set ab initio methods is discussed. New values
for C-F bond dissociation energies are suggested.
Received: 12 January 1998 / Accepted: 2 April 1998 / Published online: 29 July 1998 |
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Keywords: | : Complete basis set Ionization potential Electron affinity Perfluorinated methane |
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