Schwingungsberechnungen des käfigstrukturierten P4S3

Abstract

Abstract The P4S3 molecule is supposed to have a cage-structure of C3V symmetry. A normal coordinate analysis for this molecule was performed, based on a very simple initial force field with three numerical parameters and valence coordinates including redundancies. A complete set of independent symmetry coordinates is given. The force field was refined by adjusting the symmetry force constants to fit exactly a set of observed frequencies. This final force field was used to calculate the first-order Coriolis coupling coefficients and the mean amplitudes of vibrations. The standard thermodynamics functions from spectroscopic data are also given.