Ab initiocalculation of ground-state properties of rare-gas crystals
- 15 September 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 60 (11) , 7905-7910
- https://doi.org/10.1103/physrevb.60.7905
Abstract
Cohesive energies, lattice constants, and bulk moduli have been calculated for the rare-gas crystals Ne through Xe. The results are based on a many-body expansion of the interaction energy, with two- and three-atom contributions evaluated in valence-only coupled-cluster calculations using relativistic pseudopotentials. Although the two-body contributions dominate the cohesive energy in all cases, the influence of three-body contributions is non-negligible and reaches nearly 7% of the cohesive energy for Xe.Keywords
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