The harmonic force fields of dimethyl zinc, cadmium and mercury: A joint theoretical and experimental study
1992; Pergamon Press; Volume: 48; Issue: 8 Linguagem: Inglês
10.1016/0584-8539(92)80116-e
ISSN1873-3824
AutoresC. Kippels, Walter Thiel, D.C. McKean, Alison M. Coats,
Tópico(s)Solid-state spectroscopy and crystallography
ResumoThe harmonic force fields of the title compounds have been calculated at the ab initio SCF level using effective core potentials and polarized double-zeta basis sets. After scaling, the theoretical wavenumbers are in good agreement with experiment both for the parent compounds and the perdeuterated isotopomers, and the 12C→13C shifts are well reproduced. Constraining all but three off-diagonal force constants to their ab initio values in a least squares refinement, semi-empirical harmonic force fields have been derived which account well for all available experimental data. The CH stretching motions are analyzed in terms of an harmonic local mode approach.
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