Density functional theory Raman spectra of cyclic selenium clusters Sen (n=5-12)

Results of density functional theory calculations on neutral cyclic selenium clusters Se-n (n = 5-12) are presented. Raman spectra are computed in gas phase using the B3LYP functional with Dunning's correlation-consistent double-zeta cc-pVDZ, cc-pVDZ-PP and aug-cc-pVDZ basis sets. Calculated wave-number values are compared to the available experimental data. Spectral differences among the investigated clusters are discussed. (C) 2012 Elsevier B.V. All rights reserved.