The effects of the presence of an alkaline atomic cation in a molecular hydrogen environment

Abstract

'Ab initia calculations were performed for X+(H2)n clusters [X=Li, Na (n =1-7) and K (n = 1-3)]. For n =1-6, the equilibrium geometries correspond to spherically symmetrical distributions of H2 units around the X+. The binding energies and the geometric parameters indicate, that the seventh H2 unit opens a new shell of ligands for the cluster with X=Li but not for X=Na. © 2001 American Institute of Physics.