Extending the definition of atomic basis sets to atoms with fractional nuclear charge
- Author(s)
- Giorgio Domenichini
- Abstract
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a non-physical system in which an atom possess a non-integer nuclear charge. A correct quantum mechanical treatment of these systems is limited by the fact that finite size atomic basis sets do not define exponents and contraction coefficients for fractional charge atoms. This paper proposes a solution to this problem and shows that a smooth interpolation of the atomic orbital coefficients and exponents across the periodic table is a convenient way to produce accurate alchemical predictions, even using small size basis sets.
- Organisation(s)
- Computational Materials Physics
- Journal
- Journal of Chemical Physics
- Volume
- 160
- No. of pages
- 7
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/5.0196383
- Publication date
- 03-2024
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104022 Theoretical chemistry
- ASJC Scopus subject areas
- General Physics and Astronomy, Physical and Theoretical Chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/a9b46316-753e-49fb-82f0-a7ca1754b917