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Título del libro: Advances In Quantum Chemical Topology Beyond Qtaim
Título del capítulo: Relativistic QTAIM

Autores UNAM:
JAMES STEWART MURRAY ANDERSON;
Autores externos:

Idioma:

Año de publicación:
2022
Palabras clave:

Proper quantum subsystem; Quantum theory of atoms in molecules; Relativistic QTAIM; Schwinger principle; SR-ZORA; ZORA


Resumen:

The state of the relativistic formulation of the Quantum Theory of Atoms In Molecules (QTAIM) is reviewed. In particular, how relativity plays a role in the fundamental underpinning from the Schwinger Principle of Stationary Action for an open system as well as the impact on QTAIM atomic properties are examined, especially in the context of the Zeroth-Order Regular Approximation (ZORA) level of theory. Other relativistic models in the context of QTAIM and their role in quantum chemistry are briefly summarized. © 2023 Elsevier Inc. All rights reserved.


Entidades citadas de la UNAM: