Electrostatic interactions, binding energies and structures of the [formula omitted] complexes

Abstract

The binding energies and structures of the Be cations with H2 molecules are studied theoretically at the level of the MP2 method. In this study the aug-cc-pVTZ basis set is used to describe the electronic configuration of these atoms in the complex. The structures of these complexes are determined for Be+2·H21-4 complexes. The sequential bond energies of the Be2+·(H2)1−4 complexes are also examined. The variations in the electrostatic interaction energies could be the cause of the observed trend in sequential bond dissociation energy values.