期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3279303
关键词
argon; binding energy; bonds (chemical); crystal structure; elastic moduli; krypton; lattice constants; neon; perturbation theory; xenon
资金
- Royal Society of New Zealand [07-MAU-016]
- Education NZ
- Massey University
Complete basis set (CBS) limit calculations using second-order Moller-Plesset (MP2) theory for electron correlation within a many-body expansion of the interaction potential up to third order are carried out for the fcc lattices of Ne, Ar, Kr, and Xe. Lattice constants and cohesive energies from recent localized MP2 solid-state calculations by Halo [Chem. Phys. Lett. 467, 294 (2009)] are in reasonable agreement with our CBS limit results. A detailed analysis reveals that MP2 severely underestimates long-range three-body effects, thus the Axilrod-Teller term is incorrectly described causing bond contractions for all rare gas solids considered. Further, any deviations in the MP2 lattice constant, cohesive energy, and bulk modulus can be traced back to inaccuracies in the binding energy and equilibrium distance of the rare gas dimer. Without inclusion of phonon dispersion, MP2 prefers the hcp over the fcc crystal structure for all rare gas solids considered.
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