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A theoretical investigation of the silicon-carbon chain molecule SiC8
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Peter Botschwina
Published/Copyright:
September 25, 2009
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 μe = -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.
Published Online: 2009-09-25
Published in Print: 2000-06
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