The determination of point groups from imprecise molecular geometries

Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2022. The determination of point groups from imprecise molecular geometries. Journal of Mathematical Chemistry 60 , pp. 161-171. 10.1007/s10910-021-01302-x

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Abstract

We present a new approach for the assignment of a point group to a molecule when the structure conforms only approximately to the symmetry. It proceeds by choosing a coordinate frame that minimises a measure of symmetry breaking that is computed efficiently as a simple function of the molecular coordinates and point group specification.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Additional Information:	This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.
Publisher:	Springer
ISSN:	0259-9791
Date of First Compliant Deposit:	16 November 2021
Date of Acceptance:	27 October 2021
Last Modified:	05 May 2023 13:55
URI:	https://orca.cardiff.ac.uk/id/eprint/145543

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