A First-Principles-Based Potential for the Description of Alkaline Earth Metals. (7th March 2012)

• Record Type: Journal Article
• Authors: Dieterich, Johannes M.; Gerke, Sebastian; Mata, Ricardo A.
• Other Names: Wales David Academic Editor.
• Is Part Of: Journal of atomic, molecular, and optical physics. Volume 2012(2012)
• Publication Date: 2012-03-07
• Subjects: Nuclear physics -- Periodicals; Physical optics -- Periodicals; Molecules -- Periodicals; Atoms -- Periodicals; Atoms; Molecules; Nuclear physics; Physical optics; Periodicals; Electronic journals; 539.7
• DOI: 10.1155/2012/648386
• Languages: English
• ISSNs: 1687-9228

Abstract

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.