Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental data.

Autor: Vavrečka A; Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic., Fatková K; Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic., Burda JV; Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic.
Jazyk: angličtina
Zdroj: Journal of computational chemistry [J Comput Chem] 2024 Jul 30; Vol. 45 (20), pp. 1727-1736. Date of Electronic Publication: 2024 Apr 10.
DOI: 10.1002/jcc.27361
Abstrakt: This study compares results of four relativistic pseudopotential basis sets, which differ mainly by their size: double-zeta introduced by Hay and Wadt from Los Alamos National Laboratory (LANL2DZ), triple-zeta based on Stuttgart energy-consistent scalar-relativistic pseudopotential (SDD3), its extension with 2fg polarization functions, and combination of Stuttgart pseudopotentials with quintuple-zeta cc-pV5Z base (SDD5). Hydrides of transition metals from Cr to Zn group are chosen as reference molecules. The coupled cluster method (CCSD(T)) is used for evaluation of selected molecular characteristics. Interatomic distances, dissociation energies, vibration modes, and anharmonicity constants are determined and compared with available experimental data. As expected, the accuracy of basis depends mainly on its size. However, only moderate modification of SDD3 basis set significantly improves its accuracy, which becomes comparable to the largest basis set. Nevertheless, the time consumption is significantly lower.
(© 2024 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.)
Databáze: MEDLINE
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