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Ab initio model potentials for the alkaline-earth trimers Be-3, Mg-3, and Ca-3
journal contribution
posted on 2023-06-08, 00:59 authored by I G Kaplan, J N Murrell, S Roszak, J LeszczynskMany-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.
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Publication status
- Published
Journal
Molecular PhysicsISSN
0026-8976Publisher
Taylor and FrancisExternal DOI
Issue
6Volume
100Page range
843-849Pages
7.0Department affiliated with
- Chemistry Publications
Notes
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 termsFull text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2012-02-06Usage metrics
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