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

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