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An analytical representation of the model potential for beryllium trimers
journal contribution
posted on 2023-06-07, 19:48 authored by J Hernandez-Cobos, I G Kaplan, J N MurrellA 2- and 3-body model potential for the Be3 cluster has been constructed. The parameters of the 2- and 3-body terms were fitted separately to the corresponding ab initio many-body energies calculated at the MP4 level. The study of the 3-body component in different triangle conformations reveals that the 3-body forces determine the magnitude of the interaction energy in a relatively large region of distances and angles. The analysis of exchange and dispersion contributions makes it possible to elucidate the nature of binding in the Be3 cluster.
History
Publication status
- Published
Journal
Molecular PhysicsISSN
0026-8976Publisher
Taylor & FrancisExternal DOI
Issue
1Volume
92Page range
63 - 69ISBN
0026---8976Department affiliated with
- Chemistry Publications
Full text available
- No
Peer reviewed?
- Yes