Semirigid model of the bending-rotational Hamiltonian in electron diffraction analysis of triatomic molecules

Abstract

In order to investigate the structure and to determine the parameters of the potential functions for triatomic molecules of the XY/sub 2/ type using the gas electron diffraction method, the authors have proposed a semirigid model for the bending-rotational Hamiltonian, which has been previously applied in the analysis of vibrational-rotational spectra. The authors have obtained relationships for the statistical probability density distribution functions for the internal coordinates and the electron scattering intensities, taking into account the effects of vibrational-rotational coupling, kinematic and dynamic anharmonicity of the vibrations. The proposed approach does not require a priori knowledge of the symmetry of the equilibrium configuration, and may be used in electron diffraction studies of arbitrary molecules of the XY/sub 2/ type.