The anharmonic force field of chlorofluoromethane

Abstract

The quartic anharmonic force field of chlorofluoromethane (CH 2FCl) has been investigated theoretically using second-order Møller-Plesset and Hartree-Fock self consistent field methods. Following a procedure recently described, the theoretical force field is scaled by a global least squares fitting to all spectroscopic data and parameters experimentally determined for this molecule. The final force field is used to make predictions of all important vibrational and rotational parameters, which are believed to be accurate and useful for new high resolution spectroscopic infrared and microwave investigations on this molecule.