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Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates

Authors
  • Cameron J, Mackie
  • Alessandra, Candian
  • Xinchuan Huang
  • Timothy J, Lee
  • Alexander Ggm, Tielens
Type
Published Article
Journal
The Journal of Chemical Physics
Publisher
American Institute of Physics
Publication Date
Jun 27, 2015
Volume
142
Issue
24
Source
SETI Institute
License
Unknown

Abstract

A full derivation of the analytic transformation of the quadratic, cubic, and quartic force constants from normal coordinates to Cartesian coordinates is given. Previous attempts at this transformation have resulted in non-linear transformations; however, for the first time, a simple linear transformation is presented here. Two different approaches have been formulated and implemented, one of which does not require prior knowledge of the translation-rotation eigenvectors from diagonalization of the Hessian matrix. The validity of ...

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