The 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 $\alpha$ = 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.

arXiv comment5 pages

References in corpus (5)

• Theory and applications of atomic and ionic polarizabilities
• $C_6$ coefficients and dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table
• Approaching exact hyperpolarizabilities via sum-over-states Monte Carlo configuration interaction
• Ionization potentials and polarizabilities of superheavy elements from Db to Cn ($Z$=105 to 112)
• How polarizabilities and $C_6$ coefficients actually vary with atomic volume

Cited by in corpus (1)

• Ab Initio Calculations of the Static and Dynamic Polarizability of BaOH