Ab initio calculation of ground-state properties of rare-gas crystals

Krzysztof Rościszewski, Beate Paulus, Peter Fulde, and Hermann Stoll
Phys. Rev. B 60, 7905 – Published 15 September 1999
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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

Authors & Affiliations

Krzysztof Rościszewski, Beate Paulus, and Peter Fulde

  • Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Straße 38, D-01187 Dresden, Germany

Hermann Stoll

  • Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart, Germany

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Vol. 60, Iss. 11 — 15 September 1999

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