Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride

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dc.creatorDiaconu, Cristian V.
dc.creatorCho, Art E.
dc.creatorDoll, J. D.
dc.creatorFreeman, David L.
dc.date2004-02-17
dc.date2004-08-06
dc.date.accessioned2026-07-07T05:51:22Z
dc.date.available2026-07-07T05:51:22Z
dc.descriptionIn the present work we investigate the adequacy of broken-symmetry unrestricted density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nickel hydride, as a model for larger bare and hydrogenated nickel cluster calculations. We use three hybrid functionals: the popular B3LYP, Becke's newest optimized functional Becke98, and the simple FSLYP functional (50% Hartree-Fock and 50% Slater exchange and LYP gradient-corrected correlation functional) with two basis sets: all-electron (AE) Wachters+f basis set and Stuttgart RSC effective core potential (ECP) and basis set. We find that, overall, the best agreement with experiment, comparable to that of the high-level CASPT2, is obtained with B3LYP/AE, closely followed by Becke98/AE and Becke98/ECP. FSLYP/AE and B3LYP/ECP give slightly worse agreement with experiment, and FSLYP/ECP is the only method among the ones we studied that gives an unaceptably large error, underestimating the dissociation energy of nickel dimer by 28%, and being in the largest disagreement with the experiment and the other theoretical predictions.
dc.description17 pages, 7 tables, 7 figures; submitted to J. Chem. Phys.; Revtex4/LaTeX2e. v2 (8/5/04): New (and better) ECP results, without charge density fitting (which was found to give large errors). Subtracted the relativistic corrections from all experimental values
dc.identifierhttps://arxiv.org/abs/physics/0402086
dc.identifierhttp://arxiv.org/abs/physics/0402086
dc.identifierJ. Chem. Phys. 121, 10026 (2004)
dc.identifierdoi:10.1063/1.1798992
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/85963
dc.subjectChemical Physics
dc.subjectAtomic and Molecular Clusters
dc.subjectAtomic Physics
dc.titleBroken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride
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