Ab initio model potentials for the alkaline-earth trimers Be-3, Mg-3, and Ca-3

Kaplan, I G, Murrell, J N, Roszak, S and Leszczynsk, J (2002) Ab initio model potentials for the alkaline-earth trimers Be-3, Mg-3, and Ca-3. Molecular Physics, 100 (6). pp. 843-849. ISSN 0026-8976

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Abstract

Many-body model potentials for Be3, Mg3, and Ca3 clusters have been constructed with parameters fitted to the corresponding ab initio many-body energy surfaces calculated at the MP4 (SDTQ) level. These ab initio model potentials are accurate over a wide range of atom-atom distances, and are suitable for molecular dynamics simulation, collision dynamics, and other physical applications.

Item Type: Article
Additional Information: A collaborative theory paper building on ideas developed at Sussex by JM. For the very weakly bound trimer of Be3, and its higher analogues in the group the whole configuration space can be usefully split into 2-body and 3-body terms
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: EPrints Services
Date Deposited: 06 Feb 2012 20:01
Last Modified: 08 May 2012 15:20
URI: http://sro.sussex.ac.uk/id/eprint/23618
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