Work

Relativistic quantum theory for atomic and molecular response properties

Year: 2025

Type: article

Abstract: This perspective revisits key developments and challenges in the theoretical description of atomic and molecular electronic properties within the framework of relativistic quantum chemistry. Fundamental conceptual issues arising from the extension of non-relativistic theories to the relativistic domain are discussed, with particular emphasis on four-component formalisms, the treatment and interpretation of negative-energy states, including virtual excitations involving these states, the reinterpretation of operators and observables, and the introduction of weak interactions into this field of research. Special attention is given to the construction of model Hamiltonians as accurately as possible and the analysis of the electronic contributions due to spin-dependent and spin-independent effective Hamiltonians to molecular properties. In this context, the generalization of the spin-symmetry to time-reversal-restricted symmetry is emphasized. Recent methodological advances, including the application of the relativistic polarization propagator theory, are also highlighted.

Source: Pure and Applied Chemistry

DOI: 10.1515/pac-2025-0501

Authors: Ignacio Agustín Aucar, Juan José Aucar, Gustavo Adolfo Aucar

Institutions: Consejo Nacional de Investigaciones Científicas y Técnicas, University of Groningen, National University of the Northeast

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Consejo Nacional de Investigaciones Científicas y Técnicas, Fondo para la Investigación Científica y Tecnológica

Awards: G505980809, G837265393