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

Results of density functional theory calculations on neutral cyclic selenium clusters Sen (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 wavenumber values are compared to the available experimental data. Spectral differences among the investigated clusters are discussed.