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.Full text not available in this repository. (Request a copy from the Strathclyde author)
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.
|Keywords:||vibrational analysis , internal coordinates , Physics, Physical and Theoretical Chemistry, Computer Science Applications|
|Subjects:||Science > Physics|
|Department:||Faculty of Science > Physics|
|Depositing user:||Pure Administrator|
|Date Deposited:||16 Apr 2012 10:56|
|Last modified:||05 May 2016 00:23|