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.
- Received 18 May 1999
DOI:https://doi.org/10.1103/PhysRevB.60.7905
©1999 American Physical Society