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Linear Triplet SiC3 and SiC5: Results of Coupled Cluster Calculations
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Peter Botschwina
Veröffentlicht/Copyright:
25. September 2009
Partially restricted coupled cluster calculations involving connected triple substitutions have been carried out for linear SiC3 and SiC5 in their 3Σ- electronic states. Both species are of substantial interest to interstellar cloud chemistry. Accurate equilibrium structures are established and the equilibrium dipole moments of linear SiC3 and SiC5 are predicted to be -4.49 D and -6.20 D, with the positive ends of the dipoles at the silicon sites. Various spectroscopic constants are predicted for different isotopomers of SiC3.
Published Online: 2009-09-25
Published in Print: 2001-03
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Artikel in diesem Heft
- Detailed Kinetic Investigation of the C2H5+Cl2 Reaction and Analysis of the Reaction of CH3+Cl2 Initiated by H-Atom Contamination at 298K and at Millitorr Pressures
- The Rate Constant for the Recombination Reaction Between CF3 and O2 Measured Between 2 and 110 Torr
- Spectrally Resolved Phosphorescence and Slow Fluorescence from Selected Vibronic Levels of Jet-Cooled Glyoxal
- Delayed Excimer Fluorescence of Fluoranthene Due to Triplet-Triplet Annihilation: Systematic Study of the Fluorescence from a Weakly Bound Excimer
- Ab Initio Studies of Complexes of HO2 Radicals with NH3, H2O, and HF
- Linear Triplet SiC3 and SiC5: Results of Coupled Cluster Calculations
- Splitting of the Zero Phonon Lines of Indole, 3-Methyl Indole, Tryptamine and N-Acetyl Tryptophan Amide in Helium Droplets
- Nonequilibrium Excitation of C2 Radicals during the Thermal Decomposition of C3 O2 behind Shock Waves
- Book Reviews
Artikel in diesem Heft
- Detailed Kinetic Investigation of the C2H5+Cl2 Reaction and Analysis of the Reaction of CH3+Cl2 Initiated by H-Atom Contamination at 298K and at Millitorr Pressures
- The Rate Constant for the Recombination Reaction Between CF3 and O2 Measured Between 2 and 110 Torr
- Spectrally Resolved Phosphorescence and Slow Fluorescence from Selected Vibronic Levels of Jet-Cooled Glyoxal
- Delayed Excimer Fluorescence of Fluoranthene Due to Triplet-Triplet Annihilation: Systematic Study of the Fluorescence from a Weakly Bound Excimer
- Ab Initio Studies of Complexes of HO2 Radicals with NH3, H2O, and HF
- Linear Triplet SiC3 and SiC5: Results of Coupled Cluster Calculations
- Splitting of the Zero Phonon Lines of Indole, 3-Methyl Indole, Tryptamine and N-Acetyl Tryptophan Amide in Helium Droplets
- Nonequilibrium Excitation of C2 Radicals during the Thermal Decomposition of C3 O2 behind Shock Waves
- Book Reviews
