VIBRATIONAL DYNAMICS OF SxSey RING CLUSTERS ON AB INITIO CALCULATION

The molecular complexity of sulfur,sulfur-selenium and selenium mixtures with crystalline, glassy system has been investigated by ab initio theory calculation. The structure geometries and vibration frequencies of SxSey four-, six-, eight-ring clusters have been performed on Firefly (PC Gamess) software at the DFT/B3LYP level with 3-21G basis set. We found all vibrational modes of those ring clusters can mainly be divided into S-S,S-Se and Se-Se stretching vibration area at 400 similar to 500cm(-1), 300 similar to 400cm(-1) and -250cm(-1).In addition, the lower shift of peaks around 250cm(-1) and 350cm(-1) with adding Se atoms in Raman scattering of S-Se system can be predicted to Se content increase of local envrioment around SxSey ring clusters.