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Abstract:
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.
