Scientific article
English

A density functional especially designed for hydrogen-only systems

Published inThe Journal of chemical physics, vol. 107, no. 24, p. 10643-10651
Publication date1997
Abstract

An hybrid functional which includes a larger amount of pure exchange has been specially designed for the description of hydrogen-only systems. Both the H abstraction by H2 and the H2n + 1+ clusters have been investigated. Comparison with experimental values shows that the proposed functional gives dissociation energies and vibrational frequencies better than previous ab initio calculations. The results compare favorably with those obtained by a coupled clusters method [CCSD(T)], also performed in this work for sake of reference data.

Keywords
  • Hydrogen neutral atoms
  • Hydrogen neutral molecules
  • Dissociation energies
  • Ab initio calculations
  • Density functional theory
  • Atom-molecule reactions
  • Positive ions
Research groups
Citation (ISO format)
CHERMETTE, Henry, RAZAFINJANAHARY, Holy, CARRION, Lionel. A density functional especially designed for hydrogen-only systems. In: The Journal of chemical physics, 1997, vol. 107, n° 24, p. 10643–10651. doi: 10.1063/1.474180
Identifiers
Journal ISSN0021-9606
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