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Abstract <p>The equilibrium geometries of radium dihalides RaX<sub>2</sub> (X = F, Cl, Br) in their ground electronic state were found by the coupled cluster method with single and double cluster amplitudes and perturbative triples in the 4c framework. These data were compared to the geometries obtained by the density functional theory (DFT). Within the DFT framework, the atomization energy (AE) of radium dihalides was also calculated. Noticeable difference in AE values calculated with PBE0 and B3LYP exchange-correlation functionals was observed. The trend toward a decrease in the geometrical nonlinearity for heavy metal dihalides in the series F → Cl → Br is confirmed. In comparison to their homologs BaX<sub>2</sub>, compounds RaX<sub>2</sub> have systematically lower AEs.</p>

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A Fully Relativistic Study of the Geometry and Atomization Energy of Radium Dihalides by Coupled Cluster and Density Functional Theory Methods

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • T. A. Isaev

摘要

Abstract

The equilibrium geometries of radium dihalides RaX2 (X = F, Cl, Br) in their ground electronic state were found by the coupled cluster method with single and double cluster amplitudes and perturbative triples in the 4c framework. These data were compared to the geometries obtained by the density functional theory (DFT). Within the DFT framework, the atomization energy (AE) of radium dihalides was also calculated. Noticeable difference in AE values calculated with PBE0 and B3LYP exchange-correlation functionals was observed. The trend toward a decrease in the geometrical nonlinearity for heavy metal dihalides in the series F → Cl → Br is confirmed. In comparison to their homologs BaX2, compounds RaX2 have systematically lower AEs.