Collect. Czech. Chem. Commun. 1987, 52, 1643-1651

The prediction of valence force constants and vibration frequencies for XY6 (Oh) molecules, using the effective nuclear charge model

Manuel Fernández-Goméz, Juan J. López-Gonzáles and Manuel Martínez-Sánchez

Department of Physical Chemistry, University of Granada, University College Santo Reino, 23071 Jaen, Spain


Ohwada's effective nuclear charge model has been extended to the calculation of valence force constants for XY6 (Oh) molecules. To achieve this the potential energy function has had to be expressed in terms of independent force constants for which it has been necessary to eliminate the gem- and tree-redundancies that exist between the displacement coordinates. The vibration frequencies predicted by the use of these constants agree well in general with experimental observations.