APPLICATIONS OF REGULARIZING ALGORITHMS IN STRUCTURAL CHEMISTRY

Regularizing algorithms developed for joint treatment of gas-phase electron diffrac- tion and vibrational spectroscopic data and extended to include systems with large-amplitude oscillatory motion are discussed. The treatment is augmented by the inclusion of microwave rotational constants. The analysis of data from experimental sources is guided by quantum mechanical molecular calculations of molecular geometry and force field. The computed force field matrix can be corrected empirically by using scale factors determined both in Cartesian and internal coordinates.