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

被引：112

作者：

Rosciszewski, K

Paulus, B

Fulde, P

Stoll, H

机构：

[1] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany

[2] Univ Stuttgart, Inst Theoret Chem, D-70550 Stuttgart, Germany

来源：

PHYSICAL REVIEW B | 1999年 / 60卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.60.7905

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：7905 / 7910

页数：6

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