Relativistic Effects for Polarizabilities and Hyperpolarizabilities of Rare Gas Atoms

Abstract

Abstract The relativistic effects for static polarizabilities α and hyperpolarizabilities γ of rare gas atoms (Ne through Rn) are investigated theoretically with the third-order Douglas–Kroll method. The results yield interesting trends of relativity in going from Ne to Rn: The relativistic effect decreases α values of Ne and Ar and increases the values of Kr, Xe, and Rn, and it decreases γ values of Rn slightly and increases the values of other rare gas atoms, while the electron correlation effect increases α and γ of all rare gas atoms.