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

abstract

• 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.

authors

• Anderson, James SM
• Rodríguez, Juan I
• Ayers, Paul
• Götz, Andreas W

status

• published 

publication date

• January 15, 2017

has subject area

• 0306 Physical Chemistry (incl. Structural) (FoR)
• 0307 Theoretical and Computational Chemistry (FoR)
• 1007 Nanotechnology (FoR)
• Chemical Physics (Science Metrix)

published in

• Journal of Computational Chemistry  Journal

keywords

• Quantum Theory of Atoms in Molecules
• atomic properties
• scalar relativistic zeroth-order regular approximation

Digital Object Identifier (DOI)

• 10.1002/jcc.24520

PubMed ID

• 27862042

start page

• 81

end page

• 86

volume

• 38

issue

• 2