A theoretical study on vibrational spectra of S-7 rings

作者：Chi XX^*; Tian SX; Xu KZ

来源：Spectroscopy and Spectral Analysis, 2000, 20(5): 704-705.

• S-7 cluster
• ab initio
• density functional methods
• vibrational spectra

The geometries of S-7 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 SI 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.

• 出版日期2000-10
• 单位中国科学技术大学; 南宁师范大学