Implementation and Application of the Relativistic Equation of Motion Coupled-cluster Method for the Excited States of Closed-shell Atomic Systems

Abstract

We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This theoretical development will be very useful to carry out high precision calculations of varieties of atomic properties in many atomic systems. We employ this method to calculate excitation energies of many low-lying states in a few Ne-like highly charged ions, such as Cr XV, Fe XVII, Co XVIII and Ni XIX ions, and compare them against their corresponding experimental values to demonstrate the accomplishment of the EOMCC implementation. The considered ions are apt to substantiate accurate inclusion of the relativistic effects in the evaluation of the atomic properties and are also interesting for the astrophysical studies. Investigation of the temporal variation of the fine structure constant (α) from the astrophysical observations is one of the modern research problems for which we also estimate the αsensitivity coefficients in the above ions.

12 pages, 4 figures

References in corpus (5)

• Improved limit on the permanent electric dipole moment of 199Hg
• Observation of the 1S0 - 3P0 clock transition in 27Al+
• Revision of VLT/UVES constraints on a varying fine-structure constant
• Fock space relativistic coupled-Cluster calculations of Two-Valence Atoms
• Revisiting Nuclear Quadrupole Moments in ${}^{39-41}$K Isotopes

Cited by in corpus (4)

• Combination of the single-double coupled cluster and the configuration interaction methods; application to barium, lutetium and their ions
• Plasma-screening effects in the atrophysically relevant He-like and Li-like Mg and Fe ions
• A Relativistic Equation-of-motion Coupled-Cluster Investigation of the Trends of Single and Double Ionization Potentials in the He and Be Isoelectronic Systems
• Relativistic atomic structure calculations in support of spectroscopy