[A theoretical study on vibrational spectra of S7 rings].
The geometries of S7 rings with the chair-type and boat-type conformations have been optimized using SCF-HF and hybrid density functional methods. (B3LYP) with the split valence 3-21 + G(d) and 6-31 + G(d) basis sets. Vibrational spectra of S7 rings have been predicted by using the same two methods: B3LYP/6-31 + G(d) and HF/3-21 + G(d) over the geometries optimized above, respectively. The symmetries of normal vibrational modes have been assigned. We also make comparisons between the present predictions and the previous experimental data.
Chi
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X
Laboratory of Atomic and Molecular Physics, Department of Modern Physics, University of Science and Technology of China, 230027 Hefei.
Tian
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S
Xu
K
K
D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D013057:Spectrum Analysis; D013463:Sulfuric Acid Esters / Q000737:chemistry*; D014732:Vibration
D013463:Sulfuric Acid Esters