CFOUR | Main / Fitting Of Re Structures To Rotational Constants

Using the module xrefit, structures can be fitted to available rotational constants as obtained from the analysis of rotational or rovibrational spectra. The structure is obtained using a least-squares fit using either the rotational constants or the corresponding moments of inertia (with appropriate weights). The fitting program in addition allows to subtract vibrational corrections (obtained for example in quantum chemical calculations of the cubic force field) and to consider the electronic contribution (as obtained in quantum-chemical calculations of the rotational g-tensor) and in this way to provide the equilibrium structure of a molecule.