The Anharmonic Force Fields of Silyl Fluoride and Silyl Chloride

The complete cubic and quartic force fields of H3SiF and H3SiCl are predicted from ab initio SCF calculations using the 6–31G* basis set. The computed geometries, rotational constants, vibrational wavenumbers, anharmonicity constants, vibration-rotation interaction constants, l-doubling constants, Coriolis coupling constants, and centrifugal distortion constants are compared with the available experimental data. Many experimentally unknown spectroscopic constants are predicted, especially for D3SiF and D3SiCl