Quantum-dynamics study of the H 5+ cluster: Full dimensional benchmark results on its vibrational states

Abstract

A full-dimensional quantum dynamics study is carried out for the highly fluxional H 5+ cation on a recent reference potential energy surface by using the multi configuration time-dependent Hartree method. With five equivalent light atoms and shallow barriers between various low-lying stationary points on the surface, the spectroscopic characterization of H 5+ represents a huge challenge for accurate quantum dynamics simulations. The present calculation is the first such a study on this cation, which together with its isotope analogies are of primary importance in the interstellar chemistry. The vibrational ground state properties and several vibrationally excited states corresponding to low vibrational frequency motions, not yet directly observable by the experiment, are presented and analyzed. © 2012 American Institute of Physics.