A density functional especially designed for hydrogen-only systems
Year: 1997
Type: article
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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.474180
Authors: H. Chermette, H. Razafinjanahary, L. Carrion
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2005160121