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Peter Botschwina, B. Schulz, Rainer Oswald, H. Stoll

A theoretical investigation of the silicon-carbon chain molecule SiC₈

Large-scale coupled cluster calculations have been carried out for linear SiC₈, a molecule of interest to astrochemistry. An accurate equilibrium structure has been established and a large equilibrium dipole moment of μ_e = -9.96 D is predicted, where the positive end of the dipole is located at the silicon site. Most promising for future detection by infrared spectroscopy are the stretching vibrations at 1973 and 2103 cm^-1 with absolute intensities of 6662 and 3699 km mol^-1, respectively. The lowest bending vibration has a harmonic wavenumber of 38 cm^-1. The collinear fragmentation process SiC₈ → SiC₆ + C₂ has been investigated and the corresponding dissociation energy is predicted to be D₀ = 568 kJ mol^-1.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 214, 06/2000
Pages: 797

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