Interaction-induced electric properties in Kr-Ne from ab initio and DFT calculations. Is there a discrepancy between theory and experiment for the dipole moment?

摘要: Abstract We have obtained interaction-induced dipole moment, polarizability and first hyperpolarizability curves for the KrNe rare gas heterodiatom using ab initio DFT methods a large, flexible atom-specific basis set. carefully examined agreement between two groups of theoretical methods. Although experimentally deduced values moment differ substantially, our best results are in very satisfactory with range suggested by experimental estimates.