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Peter Botschwina

Linear Centrosymmetric SiC₅Si: Floppy or Not?

Linear SiC₅Si has been studied by the coupled cluster variant CCSD(T) and a large basis set of 393 contracted Gaussian-type orbitals. The full cubic force field was calculated, from which a variety of spectroscopic constants was obtained. The calculations indicate that linear SiC₅Si behaves like a fairly normal semirigid molecule. In particular, excitation of any of its vibrations by one vibrational quantum leads to changes in the rotational constant not exceeding 0.3.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 217, 02/2003
Pages: 177

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