Theoretical prediction on vibrational spectra of [Ar…Ar-H]~+

As a special substance between isolated molecules and condensed phase, clusters have drawn more and more attention by theoreticians and experimentalists. The protonated rare gas cluster is one kind of simplest clusters, which can be looked on as the simplest solution composed of the simplest solute, proton, and the simplest solvent, rare gas. The study on such a system can help us to know more about the complex condensed matter. However, the information for the molecular properties of protonat…

Theoretical prediction on vibrational spectra of [Ar…Ar-H]+

Centrosymmetric linear Ar-H-Ar]+ and asymmetric linear Ar…Ar-H]+ are two stable configurations of Ar2H]+. Based on the global potential energy surface of Ar2H]+ provided by our group recently, we calculated the vibrational spectra of Ar…Ar-H]+ with total angular momentum J = 0 by time-dependent quantum mechanical method, and the influence of quantum tunneling effect on vibrational spectra was found. With the help of the observation on the eigenstate functions and the modified potential energy surface, assignments were made to the spectra. The strong coupling between the excited bending mode of Ar-H-Ar]+ and the vibrational states of Ar…Ar-H]+ was discussed.