Hyperhardness and hypersoftness of atoms and their ions
Our original theoretical scheme has been numerically illustrated with the results obtained with electron density calculations with B3LYP method implemented in Gaussian 16 package. The aug-cc-pvqz basis set has been routinely applied, except for the Ca atom (cc-pvqz). Using the pVTZ basis set recommended by Sadlej was necessary for the potassium atom.
Authors
- Jarosław Zaklika (ORCID: https://orcid.org/0000-0002-1322-4148)
- Piotr Ordon (ORCID: https://orcid.org/0000-0002-7136-0367)
- Ludwik Komorowski (ORCID: https://orcid.org/0000-0003-2807-8101)
Institutions
- Wrocław University of Science and Technology (PL)
- Wrocław University of Environmental and Life Sciences (PL)
- AGH University of Krakow (PL)
Publication Details
- Journal
- Journal of Molecular Modeling
- Published
- 2024-09-21
- DOI
- https://doi.org/10.1007/s00894-024-06136-3
- Citations
- 1
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.34
Funders
- Wroclawskie Centrum Sieciowo-Superkomputerowe, Politechnika Wroclawska