Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements

Abstract

In this study, we report a comprehensive calculation of static dipole polarizabilities for group 12 elements using the finite-field approach in conjunction with the relativistic coupled-cluster method, including single, double, and perturbative triple excitations. Relativistic effects are systematically explored, encompassing scalar-relativistic, spin-orbit coupling (SOC), and full Dirac-Coulomb contributions. The recommended polarizability values, with uncertainties, are $37.95\pm 0.77$ a.u. for Zn, $45.68\pm 1.21$ a.u. for Cd, $34.04\pm 0.68$ a.u. for Hg, and $27.92\pm 0.28$ a.u. for Cn. These results are in excellent agreement with the 2018 compilation of static dipole polarizabilities [Mol. Phys. \textbf{117}, 1200 (2019)] and reduce uncertainties for Cd and Cn. Our analysis demonstrates that scalar-relativistic effects dominate the relativistic corrections, with SOC contributions found to be negligible. The role of electron correlation is examined across all relativistic regimes, highlighting its critical importance in achieving accurate polarizability predictions.

arXiv admin note: text overlap with arXiv:2410.01493

References in corpus (18)

• Coupled-cluster computations of atomic nuclei
• The DIRAC code for relativistic molecular calculations
• Coupled cluster calculations of ground and excited states of nuclei
• $C_6$ coefficients and dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table
• Perspective: Essentials of Relativistic Quantum Chemistry
• Relativistic general-order coupled-cluster method for high-precision calculations: Application to Al+ atomic clock
• Rigorous limits for hadronic and semi-leptonic CP-violating coupling constants from the electric dipole moment of ${}^{199}$Hg
• Relativistic Normal Coupled-Cluster Theory for Accurate Determination of Electric Dipole Moments of Atoms: First application to ${}^{199}$Hg atom
• 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
• Triple excitations in perturbed relativistic coupled-cluster theory and Electric dipole polarizability of groupIIB elements
• RCC calculation of electric dipole polarizability and correlation energy of Cn, Nh${}^{+}$ and Og: Correlation effects from lighter to superheavy elements
• Dipole Polarizability Calculation of Cd Atom: Inconsistency with experiment
• Finite field calculations of static polarizabilities and hyperpolarizabilities of In${}^{+}$ and Sr
• Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
• Relativistic Normal Coupled-cluster Theory Analysis of Second- and Third-order Electric Polarizabilities of Zn I
• Dipole-dipole polarizability of the cadmium ${}^1{\mathbf{S}}_0$ state revisited
• Relativistic and Electron Correlation Effects in Static Dipole Polarizabilities for Main-Group Elements