Calculation of molecular thermodynamic parameters from incomplete spectroscopic and diffraction data

Abstract

A calculation procedure based on the use of second-order perturbation theory equations is suggested to determine a region in the space of molecular force field parameters compatible with the available spectroscopic and diffraction data on a given molecule. There are reasons to expect that the thermodynamic function values calculated with various parameter sets within that region should be the same to a high degree of accuracy. The procedure is particularly useful for high-temperature vapours of inorganic substances for which the vibrational spectra are extremely difficult to observe.