Polarisabilities of iterated stockholder atoms

Musse, Shukri; Wheatley, Richard J.

Abstract

Polarisabilities of atoms within molecules can be calculated from molecular electron densities using the density partitioning method known as Iterated Stockholder Atoms (ISA). Non-local polarisation effects are removed by optimising the ISA functional for the perturbed electron density, with the additional constraint that the atomic charges do not change. The resulting atomic polarisabilities are chemically reasonable, tend to become smaller as the atomic charge becomes more positive, and are approximately transferable between atoms in similar chemical environments. The methodology can be extended to calculate local higher-rank polarisabilities and dispersion energy coefficients.

Citation

Musse, S., & Wheatley, R. J. (2022). Polarisabilities of iterated stockholder atoms. Molecular Physics, https://doi.org/10.1080/00268976.2022.2111375

• Journal Article Type: Article
• Acceptance Date: Jul 31, 2022
• Online Publication Date: Aug 16, 2022
• Publication Date: Aug 16, 2022
• Deposit Date: Sep 16, 2022
• Publicly Available Date: Sep 16, 2022
• Journal: Molecular Physics
• Print ISSN: 0026-8976
• Electronic ISSN: 1362-3028
• Publisher: Taylor and Francis
• Peer Reviewed: Peer Reviewed
• DOI: https://doi.org/10.1080/00268976.2022.2111375
• Keywords: Physical and Theoretical Chemistry; Condensed Matter Physics; Molecular Biology; Biophysics
• Public URL: https://nottingham-repository.worktribe.com/output/10627848
• Publisher URL: https://www.tandfonline.com/doi/full/10.1080/00268976.2022.2111375