The Anharmonic Force Fields of Silyl Fluoride and Silyl Chloride

Thiel, Walter; Yamaguchi, Yukio; Schaefer, Henry F.

doi:10.1016/0022-2852(88)90068-9

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The Anharmonic Force Fields of Silyl Fluoride and Silyl Chloride

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Thiel, W., Yamaguchi, Y., & Schaefer, H. F. (1988). The Anharmonic Force Fields of Silyl Fluoride and Silyl Chloride. Journal of Molecular Spectroscopy, 132(1), 193-206. doi:10.1016/0022-2852(88)90068-9.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-DAFD-C

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.