A density functional especially designed for hydrogen-only systems
| Autor: | Holy Razafinjanahary, Lionel Carrion, Henry Chermette |
|---|---|
| Rok vydání: | 1997 |
| Předmět: |
Hydrogen
Chemistry General Physics and Astronomy chemistry.chemical_element Molecular physics Dissociation (chemistry) Hybrid functional Ion Dissociation energies Hydrogen neutral atoms Positive ions Ab initio quantum chemistry methods Hydrogen neutral molecules ddc:540 Density functional theory Atom-molecule reactions Physics::Atomic and Molecular Clusters Ab initio calculations Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | Journal of Chemical Physics, Vol. 107, No 24 (1997) pp. 10643-10651 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.474180 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|