${}^{63}\mathrm{Cu}$ and ${}^{197}\mathrm{Au}$ nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange

The electric field gradient in late transition metal compounds is incorrectly determined by most density functionals. We show that the coupling of short-range density functional based with long-range wave function based methods using a reparametrization of the Coulomb-attenuated Becke three-parameter Lee-Yang-Parr approximation gives reliable results for the electric field gradients of copper and gold for a series of compounds. This results in nuclear quadrupole moments of $-0.208\mathrm{b}$ for ${}^{63}\mathrm{Cu}$ and $+0.526\mathrm{b}$ for ${}^{197}\mathrm{Au}$ in good agreement with experimental values of $-0.220\left(15\right)$ and $+0.547\left(16\right)\mathrm{b}$, respectively.

Figure 1

(Color online) The experimental NQCC (in MHz) as a function of the calculated EFG (in atomic units) for different copper compounds.

Figure 2

(Color online) The experimental NQCC (in MHz) as a function of the calculated EFG (in atomic units) for different gold compounds.