Symmetry operation measures

Mark Pinsky, David Casanova, Pere Alemany*, Santiago Alvarez, David Avnir, Chaim Dryzun, Ziv Kizner, Alexander Sterkin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

51 Scopus citations

Abstract

We introduce a new mathematical tool for quantifying the symmetry contents of molecular structures: the Symmetry Operation Measures. In this approach, we measure the minimal distance between a given structure and the structure which is obtained after applying a selected symmetry operation on it. If the given operation is a true symmetry operation for the structure, this distance is zero; otherwise it gives an indication of how different the transformed structure is from the original one. Specifically, we provide analytical solutions for measures of all the improper rotations, Snp, including mirror symmetry and inversion, as well as for all pure rotations, C np. These measures provide information complementary to the Continuous Symmetry Measures (CSM) that evaluate the distance between a given structure and the nearest structure which belongs to a selected symmetry point-group.

Original languageAmerican English
Pages (from-to)190-197
Number of pages8
JournalJournal of Computational Chemistry
Volume29
Issue number2
DOIs
StatePublished - 30 Jan 2008

Keywords

  • Improper rotation
  • Inversion
  • Reflection
  • Rotation
  • Symmetry
  • Symmetry measure
  • Symmetry operation

Fingerprint

Dive into the research topics of 'Symmetry operation measures'. Together they form a unique fingerprint.

Cite this