UNIGE document Scientific Article
previous document  unige:2783  next document
add to browser collection

A density functional especially designed for hydrogen-only systems

Razafinjanahary, Holy
Carrion, Lionel
Published in Journal of Chemical Physics. 1997, vol. 107, no. 24, p. 10643-10651
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 H<sub>2n + 1</sub><sup>+</sup> 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 atomsHydrogen neutral moleculesDissociation energiesAb initio calculationsDensity functional theoryAtom-molecule reactionsPositive ions
Full text
Research group Groupe Weber
(ISO format)
CHERMETTE, Henry, RAZAFINJANAHARY, Holy, CARRION, Lionel. A density functional especially designed for hydrogen-only systems. In: Journal of Chemical Physics, 1997, vol. 107, n° 24, p. 10643-10651. https://archive-ouverte.unige.ch/unige:2783

136 hits

0 download


Deposited on : 2009-09-21

Export document
Format :
Citation style :