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Non-empirical calculations on the conformation and hyperfine structure of the silyl radical influence of vibrational effects |
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| Authors: | V. Barone J. Douady Y. Ellinger R. Subra F. Pauzat |
| Affiliation: | Laboratoire de Chimie Organique Physique, Equipe de Recherche Associée no. 20 au C.N.R.S., Département de Recherche Fondamentale, Centre d''Etudes Nucléaires de Grenoble, F.38041 Grenoble Cedex, France;Laboratoire de Chimie de l''E.N.S.J.F., 92120 Montrouge, France |
| Abstract: | An ab-initio spin-restricted SCF and perturbative configuration interaction study of the silyl radical is presented. The vibrational dependence of isotropic coupling constants is investigated using double-zeta and double-zeta plus polarization basis sets. The calculations predict a nearly tetrahedral geometry for the radical with an inversion barrier of 5.85 kcal/mol. The vibrational treatment leads to coupling constants (αSi = ?190.20 G;αH = +5.03 G) in excellent agreement with experiment. |
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