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- W2003317523 abstract "Abstract We have calculated the interaction dipole moment and polarizability of the Kr–He pair with high-level ab initio methods and density functional theory (DFT) methods relying on a flexible, atom-specific basis set. High-order electron correlation effects are of some importance for internuclear separations up to the minimum of the interaction potential (Re). At short distances the performance of ab initio and DFT methods is quite distinct. At the experimental separation Re = 6.97309 a0 and the highest level of theory CCSD(T), we estimate the interaction dipole moment, mean and anisotropy of the polarizability as μ = 0.0017 ea0, α ¯ = - 0.019 and Δ α = 0.353 e 2 a 0 2 E h - 1 , respectively. The derivatives of interaction properties are d μ dR e = - 0.0028 e, d α ¯ dR e = 0.036 and d Δ a dR e = - 0.073 e 2 a 0 E h - 1 . The DFT methods offer a reasonable picture of the dipole moment and mean polarizability at Re but overestimate the magnitude of the anisotropy and its derivative." @default.
- W2003317523 created "2016-06-24" @default.
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- W2003317523 date "2011-04-01" @default.
- W2003317523 modified "2023-09-30" @default.
- W2003317523 title "Comparison of high-level post-Hartree–Fock and DFT methods on the calculation of interaction-induced electric properties of Kr–He" @default.
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- W2003317523 doi "https://doi.org/10.1016/j.chemphys.2011.03.001" @default.
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