The Static Dipole Polarizability of Palladium from Relativistic Coupled Cluster Theory

TL;DR

This study accurately calculates the static electric dipole polarizability of palladium using advanced relativistic coupled-cluster methods, revealing its notably small value among elemental metals and emphasizing the importance of relativistic effects.

Contribution

First to provide a highly accurate relativistic coupled-cluster calculation of palladium's static dipole polarizability including excitations up to quintuple level.

Findings

Palladium's polarizability is 26.14 a.u., the smallest among elemental metals.

Relativistic effects significantly influence the polarizability (+1.86 a.u.).

Electron correlation contributes an additional +5.06 a.u.

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 $\alpha$ = 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 ($\Delta_R\alpha$= +1.86~a.u.) compared to electron correlation ($\Delta_C\alpha$= +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 $\gamma\approx$ 40,000~a.u., but here the coupled-cluster contributions are not yet converged out with respect to higher than quintuple excitations.