title: Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.
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.affiliation: Computational Materials Science Research Team, AICS, RIKEN,7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo, 650-0047, Japan.|iTHES Research Group, RIKEN, 2-1, Hirosawa, Wako-shi, Saitama, 351-0198, Japan.
authors.forename: James S M
authors.initials: JS
authors.lastname: Anderson
authors.affiliation: Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9, U.P. A.L.M, Col. San Pedro Zacatenco, C.P. 07738, México D.F, México.
authors.forename: Juan I
authors.initials: JI
authors.lastname: Rodríguez
authors.affiliation: Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada, L8S4M1.
authors.forename: Paul W
authors.initials: PW
authors.lastname: Ayers
authors.affiliation: San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Drive, La Jolla, California, 92093-0505.
authors.forename: Andreas W
authors.identifier: 0000-0002-8048-6906
authors.initials: AW
authors.lastname: Götz
keywords: Quantum Theory of Atoms in Molecules; atomic properties; scalar relativistic zeroth-order regular approximation