Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties

The Quantum Theory of Atoms in Molecules (QTAIM) is used to elucidate the effects of relativity on chemical systems. To do this, molecules are studied using density‐functional theory at both the nonrelativistic level and using the scalar relativistic zeroth‐order regular approximation. Relativistic...

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Bibliographic Details
Published in:Journal of computational chemistry 2017-01, Vol.38 (2), p.81-86
Main Authors: Anderson, James S. M., Rodríguez, Juan I., Ayers, Paul W., Götz, Andreas W.
Format: Article
Language:English
Subjects:
Approximation
atomic properties
Atoms & subatomic particles
Density
Electron density
Electrons
Mathematical analysis
Molecules
Quantum theory
Quantum Theory of Atoms in Molecules
Relativism
Relativistic effects
Relativity
scalar relativistic zeroth‐order regular approximation
Topology
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Summary:The Quantum Theory of Atoms in Molecules (QTAIM) is used to elucidate the effects of relativity on chemical systems. To do this, molecules are studied using density‐functional theory at both the nonrelativistic level and using the scalar relativistic zeroth‐order regular approximation. Relativistic effects on the QTAIM properties and topology of the electron density can be significant for chemical systems with heavy atoms. It is important, therefore, to use the appropriate relativistic treatment of QTAIM (Anderson and Ayers, J. Phys. Chem. 2009, 115, 13001) when treating systems with heavy atoms. © 2016 Wiley Periodicals, Inc. Molecular graph of UF6. The bond critical points in the electron density are in red and nuclear critical points are in gray. The color of the bond paths depends on the value of the electron density: from blue/high to green/low.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.24520