Some recent applications of ab initio electronic structure methods to metal, semimetal, and molecular clusters

Abstract

Recent experimental and theoretical cluster studies are reviewed. Areas of current and developing interest in theoretical and computational chemistry are identified. Some promising methods applied to metal clusters, main group clusters, molecular clusters, spectroscopy, and models of cluster-molecule reactions are indicated. Results of calculations on small hydrogenated lithium clusters and hydrated sodium clusters are discussed in some detail.

The twentieth year in Structural Chemistry

“…The review of Binning Jr. and Ishikawa [42] compiled the advantages of computations for metal, semimetal, and molecular clusters. The most important theoretical results used in such studies were the structures of polyatomic clusters, the energy barriers to interconversion, binding energies, and electronic structures.…”