Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule

Abstract

We report fully six-dimensional potential surfaces for ArHCN by using the energy switching method. They are valid for all energy regimes and hence suitable for studying the dynamics of a wealth of processes, ranging from the dissociative reaction Ar+HCN --> Ar+H+CN to the rovibrational spectroscopy of the ArHCN van der Waals molecule. Calculations of rovibrational energies with J=0 through J=6 arising from j=0 to j=1 levels of HCN are also presented.