Pushing the limits of the periodic table — A review on atomic relativistic electronic structure theory and calculations for the superheavy elements

Smits, O.R.; Indelicato, P.; Nazarewicz, W.; Piibeleht, M.; Schwerdtfeger, P.

doi:10.1016/j.physrep.2023.09.004

Cited by 15 publications

(3 citation statements)

References 486 publications

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“…We note that the developed theory, when combined with relativistic calculations, is suited for studying relativistic effects , in ligand field states at any order. That is, it opens up the opportunity to study the relevance of spin–spin and spin-other-orbit interactions, the nuclear charge distribution function, , or even the forthcoming quantum electrodynamics corrections to atomic and molecular states. − All of these can be explored through the p / q ratio as described in eqs and . This work contributes to the development of the ab initio ,− and density functional − ligand field theories, as well as to the determination of the spin–orbit coupling constant and the ligand field parameter for d 1 ( O h )/d 9 ( T d ) complexes from their optical spectrum without invoking the strong field approximation.…”

Section: Discussionmentioning

confidence: 99%

“…We note that the developed theory, when combined with relativistic calculations, is suited for studying relativistic effects 17,24 in ligand field states at any order. That is, it opens up the opportunity to study the relevance of spin−spin and spin-other-orbit interactions, the nuclear charge distribution function, 55,56 or even the forthcoming quantum electrodynamics corrections to atomic and molecular states. 56−58 All of these can be explored through the p/q ratio as described in eqs 40 and 41.…”

Section: ■ Summary and Conclusionmentioning

confidence: 99%

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Relativistic Effects in Ligand Field Theory (I): Optical Properties of d¹ Atoms in O_h^′ Symmetry

Pérez-Torres

2024

Inorg. Chem.

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Ligand field theory, which explains the splitting of degenerate nd atomic orbitals due to static electric fields from point-charge ligands, is rederived using Dirac orbitals instead of Schrodinger orbitals, specifically using the nd 3/2 and nd 5/2 spinors. This formalism is, to some extent, equivalent to incorporating the spin−orbit interaction either in the nd atomic orbitals or in the ligand field orbitals (e.g., the t 2g and e g orbitals arising from O h symmetry). The spin−orbit interaction is of fundamental importance in the description of the magnetic and optical properties of the 4d and 5d transition metal complexes. Algebraic equations for the relativistic energy levels of d 1 octahedral complexes as functions of the spin−orbit coupling constant ξ nd and the ligand field parameters Dq and Dp are derived. It is demonstrated that these parameters allow a direct link between the ligand field theory and ab initio relativistic calculations, consistent with the emerging ab initio ligand field theory. The spin−orbit coupling constant and ligand field parameters of ReF 6 obtained from optical absorption spectra are carefuly in the light of the new theory.

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Section: Discussionmentioning

confidence: 99%

Section: ■ Summary and Conclusionmentioning

confidence: 99%

Relativistic Effects in Ligand Field Theory (I): Optical Properties of d¹ Atoms in O_h^′ Symmetry

Pérez-Torres

2024

Inorg. Chem.

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“…It is important to add that at a lower, chemical-energy resolution, the relativistic quantum chemistry methodologies developed over the past decadesof which a short and incomplete list is included in refs − have been extremely successful in explaining the physical properties and chemical behavior of heavy elements and their compounds. In our opinion, the power of quantum chemistry lies in having an underlying wave equation.…”

Section: Introductionmentioning

confidence: 99%

Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules

Nonn,

Margócsy,

Mátyus

2024

J. Chem. Theory Comput.

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Precision physics aims to use atoms and molecules to test and develop the fundamental theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular phenomena are described by the quantum electrodynamics (QED) sector of the Standard Model. Do we have the computational tools, algorithms, and practical equations for the most possible complete computation of atoms and molecules within the QED sector? What is the fundamental equation to start with? Is it still Schrödinger’s wave equation for molecular matter, or is there anything beyond that? This paper provides a concise overview of the relativistic QED framework and recent numerical developments targeting precision physics and spectroscopy applications with common features of the robust and successful relativistic quantum chemistry methodology.

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Effect of Cu content on microstructure and properties of Ti-6Al-4V alloy fabricated by double-wire arc additive manufacturing

Tian,

Liang,

Zhang

et al. 2024

Materials Today Communications

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Pushing the limits of the periodic table — A review on atomic relativistic electronic structure theory and calculations for the superheavy elements

Cited by 15 publications

References 486 publications

Relativistic Effects in Ligand Field Theory (I): Optical Properties of d¹ Atoms in O_h^′ Symmetry

Relativistic Effects in Ligand Field Theory (I): Optical Properties of d¹ Atoms in O_h^′ Symmetry

Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules

Effect of Cu content on microstructure and properties of Ti-6Al-4V alloy fabricated by double-wire arc additive manufacturing

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Pushing the limits of the periodic table — A review on atomic relativistic electronic structure theory and calculations for the superheavy elements

Cited by 15 publications

References 486 publications

Relativistic Effects in Ligand Field Theory (I): Optical Properties of d1 Atoms in Oh′ Symmetry

Relativistic Effects in Ligand Field Theory (I): Optical Properties of d1 Atoms in Oh′ Symmetry

Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules

Effect of Cu content on microstructure and properties of Ti-6Al-4V alloy fabricated by double-wire arc additive manufacturing

Contact Info

Product

Resources

About

Relativistic Effects in Ligand Field Theory (I): Optical Properties of d¹ Atoms in O_h^′ Symmetry

Relativistic Effects in Ligand Field Theory (I): Optical Properties of d¹ Atoms in O_h^′ Symmetry