Relativistic semiempirical-core-potential calculations in Ca$^+$, Sr$^+$, and Ba$^+$ ions on Lagrange meshes

TL;DR

This paper presents relativistic semiempirical-core-potential calculations for alkaline-earth-metal ions using a Lagrange-mesh method, accurately predicting properties like polarizabilities and decay rates, with results aligning well with existing data.

Contribution

It introduces a novel combination of a semiempirical-core-potential approach with the Lagrange-mesh method for relativistic atomic calculations in alkaline-earth-metal ions.

Findings

Accurate polarizability and decay rate calculations for Ca$^+$, Sr$^+$, Ba$^+$.

Good agreement with experimental and theoretical data.

Demonstrates the effectiveness of the Lagrange-mesh method in relativistic atomic structure calculations.

Abstract

Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals are defined by a Dirac-Hartree-Fock calculation using the grasp2k package. The valence electron is described by a Dirac-like Hamiltonian involving a core-polarization potential to simulate the core-valence electron correlation. The associated equation is solved with the Lagrange-mesh method, which is an approximate variational approach having the form of a mesh calculation because of the use of a Gauss quadrature to calculate matrix elements. Properties involving the low-lying metastable $^2D_{3/2,5/2}$ states of Ca$^{+}$, Sr$^{+}$, and Ba$^{+}$ are studied, such as polarizabilities, one- and two-photon decay rates, and lifetimes. Good agreement is found with other theory and observation, which is promising for further applications in alkali-like systems.