Ground-State Geometry and Electronic Structure of Light Atom Clusters, Especially H Isotopes, Li, B, and C

Abstract

The ground-state geometry and electronic structure of light clusters remains an area of considerable current interest for both many-body theory and experiment. We cite here recent experimental studies of H isotopes that may have important implications for energy production. Therefore a summary will first be given of quantum-chemical results on the singly charged cationic clusters H(H2)m for some values of m ≤ 14, studied by Gobet et al. (2002). More recent theoretical work on doubly charged D clusters is also reported. Some attention is then given to results on small Li clusters, isolated in argon matrices by Kornath et al. (2003), in relation to many-body theory. This is followed by a study of almost-spherical cages of B and of C atoms: both neutral and charged clusters again being referred to in the case of boron. Finally, some mixtures of light atoms are considered, with special focus on BN cages and cationic hydrocarbons. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004