Effect of helium nanoclusters on the spectroscopic properties of embedded SF 6 : Ionization, excitation and vibration

摘要: Ionization and excitation energies, IR Raman spectra of sulfur hexafluoride (SF6), located inside helium (He) nanoclusters with different sizes (SF6@Hen; n=20, 40, 60), were calculated. The effect the cluster size on spectroscopic properties SF6 was investigated found that Hen-SF6 interaction in He clusters large number atoms is small so ionization absorption energies are not affected while for more important. deformation fragments photoelectron SF6@Hen separated theoretically discussed details. It deduced vibrational frequencies negligible range considered this work. Density functional theory (DFT) employing M06-2X 6-31+G(df) basis set used optimizing structures SF6@Hen. Symmetry adapted cluster-configuration (SAC-CI) methodology, same set, to calculate structures. Using calculated their intensities, simulated compared experiment.