Journal article

Characterizing vibrational motion beyond internal coordinates

  • Hug, Werner Department of Chemistry, University of Fribourg, Switzerland
  • Fedorovsky, Maxim Department of Chemistry, University of Fribourg, Switzerland
    12.12.2006
Published in:
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling. - 2008, vol. 119, no. 1-3, p. 113-131
English We present a procedure for the decomposition of the normal modes of a composite system, including its rotations and translations, into those of fragments. The method permits—by the cross-contraction of dyads of mass-weighted displacement vectors, without recourse to valence coordinates—the direct comparison of nuclear motions of structurally similar but otherwise arbitrary fragments of... Show more…
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/300659