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Harmonic vibrational analysis in delocalized internal coordinates

Jensen, Frank and Palmer, David S. (2011) Harmonic vibrational analysis in delocalized internal coordinates. Journal of Chemical Theory and Computation, 7 (1). pp. 223-230.

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Abstract

It is shown that a principal component analysis of a large set of internal coordinates can be used to define a nonredundant set of delocalized internal coordinates suitable for the calculation of harmonic vibrational normal modes. The selection of internal coordinates and the principal component analysis provide large degrees of freedom in extracting a nonredundant set of coordinates, and thus influence how the vibrational normal modes are described. It is shown that long-range coordinates may be especially suitable for describing low-frequency global deformation modes in proteins.

Item type: Article
ID code: 39165
Keywords: vibrational analysis , internal coordinates , Physics
Subjects: Science > Physics
Department: Faculty of Science > Physics
Related URLs:
    Depositing user: Pure Administrator
    Date Deposited: 16 Apr 2012 11:56
    Last modified: 23 Oct 2013 16:23
    URI: http://strathprints.strath.ac.uk/id/eprint/39165

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