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[A theoretical study on vibrational spectra of S7 rings]
1Laboratory of Atomic and Molecular Physics, Department of Modern Physics, University of Science and Technology of China, 230027 Hefei.
Guang Pu Xue Yu Guang Pu Fen Xi = Guang Pu
|August 30, 2003
Abstract:
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.