dorsal/arxiv
View SchemaBroken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride
| Authors | Cristian V. Diaconu, Art E. Cho, J. D. Doll, David L. Freeman |
|---|---|
| Categories | |
| ArXiv ID | physics/0402086 |
| URL | https://arxiv.org/abs/physics/0402086 |
| DOI | 10.1063/1.1798992 |
| Journal | J. Chem. Phys. 121, 10026 (2004) |
Abstract
In 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.
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"abstract": "In the present work we investigate the adequacy of broken-symmetry\nunrestricted density functional theory (DFT) for constructing the potential\nenergy curve of nickel dimer and nickel hydride, as a model for larger bare and\nhydrogenated nickel cluster calculations. We use three hybrid functionals: the\npopular B3LYP, Becke\u0027s newest optimized functional Becke98, and the simple\nFSLYP functional (50% Hartree-Fock and 50% Slater exchange and LYP\ngradient-corrected correlation functional) with two basis sets: all-electron\n(AE) Wachters+f basis set and Stuttgart RSC effective core potential (ECP) and\nbasis set.\n We find that, overall, the best agreement with experiment, comparable to that\nof the high-level CASPT2, is obtained with B3LYP/AE, closely followed by\nBecke98/AE and Becke98/ECP. FSLYP/AE and B3LYP/ECP give slightly worse\nagreement with experiment, and FSLYP/ECP is the only method among the ones we\nstudied that gives an unaceptably large error, underestimating the dissociation\nenergy of nickel dimer by 28%, and being in the largest disagreement with the\nexperiment and the other theoretical predictions.",
"arxiv_id": "physics/0402086",
"authors": [
"Cristian V. Diaconu",
"Art E. Cho",
"J. D. Doll",
"David L. Freeman"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus",
"physics.atom-ph"
],
"doi": "10.1063/1.1798992",
"journal_ref": "J. Chem. Phys. 121, 10026 (2004)",
"title": "Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride",
"url": "https://arxiv.org/abs/physics/0402086"
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