title: Effect of helium nanoclusters on the spectroscopic properties of embedded SF6: Ionization, excitation and vibration.
abstract: Ionization and excitation energies, IR and Raman spectra of sulfur hexafluoride (SF6), located inside helium (He) nanoclusters with different sizes (SF6@Hen; n=20, 40, 60), were calculated. The effect of the cluster size on the spectroscopic properties of the SF6was investigated and found that the Hen-SF6interaction in the He clusters with large number of atoms is small so that the ionization and absorption energies of SF6are not affected while for small He nanoclusters the Hen-SF6interaction is more important. The effect of Hen-SF6interaction and deformation of the fragments on the photoelectron and absorption spectra of SF6@Henwere separated theoretically and discussed in details. It was deduced that the effect of the cluster size on the IR and Raman vibrational frequencies of the SF6is negligible for the cluster size range considered in this work. Density functional theory (DFT) employing M06-2X functional and 6-31+G(df) basis set were used for optimizing the structures of SF6@Hen. Symmetry adapted cluster-configuration interaction (SAC-CI) methodology, with the same basis set, were used to calculate the ionization and excitation energies of the SF6@Henstructures. Using the calculated ionization and absorption energies and their intensities, the photoelectron and absorption spectra of the considered SF6@Henstructures were simulated and compared with the experiment.
authors: Department of Chemistry, Isfahan University of Technology, Isfahan, Iran, 84156-83111.
authors: M
authors: M
authors: Dehdashti-Jahromi
authors: Department of Chemistry, Isfahan University of Technology, Isfahan, Iran, 84156-83111. Electronic address: farrokhphossein@gmail.com.
authors: H
authors: H
authors: Farrokhpour
keywords: Absorption; DFT; Helium clusters; Ionization; SAC-CI; SF(6)