title: Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates.
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 this method is tested using two molecules H2O and c-C3H2D(+).
authors.affiliation: Leiden Observatory, Niels Bohrweg 2, 2333 CA, Leiden, The Netherlands.
authors.forename: Cameron J
authors.initials: CJ
authors.lastname: Mackie
authors.affiliation: Leiden Observatory, Niels Bohrweg 2, 2333 CA, Leiden, The Netherlands.
authors.forename: Alessandra
authors.initials: A
authors.lastname: Candian
authors.affiliation: SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, California 94043, USA.
authors.forename: Xinchuan
authors.initials: X
authors.lastname: Huang
authors.affiliation: NASA Ames Research Center, Moffett Field, California 94035-1000, USA.
authors.forename: Timothy J
authors.initials: TJ
authors.lastname: Lee
authors.affiliation: Leiden Observatory, Niels Bohrweg 2, 2333 CA, Leiden, The Netherlands.
authors.forename: Alexander G G M
authors.initials: AG
authors.lastname: Tielens