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
收藏
页码：7905 / 7910
页数：6
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