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Polarisabilities of iterated stockholder atoms

Musse, Shukri; Wheatley, Richard J.

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Authors

Shukri Musse

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RICHARD WHEATLEY RICHARD.WHEATLEY@NOTTINGHAM.AC.UK
Associate Professor & Reader in Theoretical Chemistry



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 Informa UK Limited
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

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