Static dipole polarizability of palladium from relativistic coupled-cluster theory

Abstract

Nonrelativistic and relativistic coupled-cluster calculations extrapolated to the complete basis set limit including excitations up to the quintuple level (CCSDTQP) were carried out to accurately determine the static electric dipole polarizability of the closed-shell palladium atom. The resulting value of α = 26.14(10) a.u. implies that palladium has the smallest dipole polarizability of all known elemental metal atoms due to its unique 4d 10 5s 0 configuration. Relativistic effects are found to be already sizeable (∆Rα= +1.86 a.u.) compared to electron correlation (∆C α= +5.06 a.u.), and need to be included for the accurate determination of the dipole polarizability. We also report a value of the second hyperpolarizability to be γ ≈ 40,000 a.u., but here the coupled-cluster contributions are not yet converged out with respect to higher than quintuple excitations.