Comparison of high-level post-Hartree–Fock and DFT methods on the calculation of interaction-induced electric properties of Kr–He

摘要: Abstract We have calculated the interaction dipole moment and polarizability of Kr–He pair with high-level ab initio methods density functional theory (DFT) relying on a flexible, atom-specific basis set. High-order electron correlation effects are some importance for internuclear separations up to minimum potential (Re). At short distances performance DFT is quite distinct. experimental separation Re = 6.97309 a0 highest level CCSD(T), we estimate moment, mean anisotropy as μ = 0.0017 ea0, α ¯ = - 0.019 Δ 0.353 e 2 0 E h 1 , respectively. The derivatives properties d μ dR 0.0028 e, 0.036 0.073 . offer reasonable picture at Re but overestimate magnitude its derivative.