THE DETERMINATION OF MOLECULAR STRUCTURE FROM SPECTROSCOPIC DATA

Abstract

“Because of the presence of zero-point vibrations, structural parameters which are derived from effective spectroscopic moments of inertia are neither equilibrium values nor any well-defined average. However, the zero-point average configuration can be calculated by applying corrections which are functions only of the harmonic potential constants must also be known. Since examples will be presented. In order to obtain equilibrium values, the anharmonic constants must also be known. Since these constants not generally available, some approximations will be discussed. The general status of present methods for treating spectroscopic data to obtain Structures will be reviewed.”