Complex symmeterized analysis of benzene vibrations

The aim of this work is to introduce specific complex coordinates and wave functions (Hamiltonian eigenfunctions) for the description of vibrational motion in benzene. When suitably chosen, these complex functions are shown to possess interesting transformation behavior under the symmetry operations of the molecular symmetrical top point group D-6. This behavior is analyzed and classified as "complex symmetry types" (CSTs). CSTs can be defined for all symmetrical top point groups. The description in terms of complex symmeterized coordinates and wave functions allows for the construction of a separable symmeterized vibrational basis set for benzene. New results from calculations on vibrational energies and redeterminations of harmonic force constants in benzene, obtained using the CST description, are presented. (C) 2002 Wiley Periodicals, Inc.