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Journal of Atomic, Molecular, and Optical Physics
Volume 2012 (2012), Article ID 648386, 8 pages
http://dx.doi.org/10.1155/2012/648386
Research Article

A First-Principles-Based Potential for the Description of Alkaline Earth Metals

Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, 37077 Göttingen, Germany

Received 14 October 2011; Accepted 5 December 2011

Academic Editor: David Wales

Copyright © 2012 Johannes M. Dieterich et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We present a set of Gupta potentials fitted against highest-level ab initio data for interactions of the alkaline earth metals: beryllium, magnesium, and calcium. Reference potential energy curves have been computed for both pure and mixed dimers with the coupled cluster method including corrections for basic set incompleteness and relativistic effects. To demonstrate their usability for the efficient description of high-dimensional complex energy landscapes, the obtained potentials have been used for the global optimization of 38- and 42-atom clusters. Both pure and mixed compositions (binary and ternary clusters) were investigated. Distinctive trends in the structure of the latter are discussed.