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- W2056272069 abstract "Complete basis set (CBS) limit calculations using second-order Møller–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 et al. [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." @default.
- W2056272069 created "2016-06-24" @default.
- W2056272069 creator A5071867820 @default.
- W2056272069 creator A5089094177 @default.
- W2056272069 date "2009-12-28" @default.
- W2056272069 modified "2023-10-17" @default.
- W2056272069 title "Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon" @default.
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- W2056272069 doi "https://doi.org/10.1063/1.3279303" @default.