Chapter 20
Quantum Chemical Topology in the Field
of Quasirelativistic Quantum Calculations
Mohamed Amaouch, Eric Renault, Gilles Montavon, Nicolas Galland
and Julien Pilmé
Abstract This chapter aims to present QTAIM and ELF topological analyzes in
the framework of two-component relativistic computations. Attention is focused on
spin-orbit coupling (SOC) effects on the chemical bond in systems containing
heavy atoms. The emblematic At 2 and uranyl species have been studied as a relevant test set. The presented methodology appears particularly suitable for evidencing relativistic effects on bonding schemes. The influence of SOC was found to
depend, not only of the involved heavy atoms, but also of the bond nature.
Furthermore, the robustness of QTAIM and ELF for analyzing wave functions built
from spinors has been verified.
Keywords QTAIM Á ELF Á Topological analysis Á Relativistic effects Á Spin-orbit
coupling Á Astatine Á Uranyl
M. Amaouch Á J. Pilmé (&)
Laboratoire de Chimie Théorique, Sorbonne Universités,
UPMC Université Paris 06, UMR 7616, 75005 Paris, France
e-mail: pilme@lct.jussieu.fr
M. Amaouch Á J. Pilmé
CNRS UMR 7616, Laboratoire de Chimie Théorique, 75005 Paris, France
E. Renault Á N. Galland (&)
CEISAM, UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière,
BP 92208, 44322 Nantes Cedex 3, France
e-mail: nicolas.galland@univ-nantes.fr
G. Montavon
SUBATECH, UMR CNRS 6457, IN2P3/EMN Nantes/Université de Nantes,
4 rue a. Kastler, BP 20722, 44307 Nantes Cedex 3, France
© Springer International Publishing Switzerland 2016
R. Chauvin et al. (eds.), Applications of Topological Methods
in Molecular Chemistry, Challenges and Advances in Computational
Chemistry and Physics 22, DOI 10.1007/978-3-319-29022-5_20
553
Quantum Chemical Topology in the Field
of Quasirelativistic Quantum Calculations
Mohamed Amaouch, Eric Renault, Gilles Montavon, Nicolas Galland
and Julien Pilmé
Abstract This chapter aims to present QTAIM and ELF topological analyzes in
the framework of two-component relativistic computations. Attention is focused on
spin-orbit coupling (SOC) effects on the chemical bond in systems containing
heavy atoms. The emblematic At 2 and uranyl species have been studied as a relevant test set. The presented methodology appears particularly suitable for evidencing relativistic effects on bonding schemes. The influence of SOC was found to
depend, not only of the involved heavy atoms, but also of the bond nature.
Furthermore, the robustness of QTAIM and ELF for analyzing wave functions built
from spinors has been verified.
Keywords QTAIM Á ELF Á Topological analysis Á Relativistic effects Á Spin-orbit
coupling Á Astatine Á Uranyl
M. Amaouch Á J. Pilmé (&)
Laboratoire de Chimie Théorique, Sorbonne Universités,
UPMC Université Paris 06, UMR 7616, 75005 Paris, France
e-mail: pilme@lct.jussieu.fr
M. Amaouch Á J. Pilmé
CNRS UMR 7616, Laboratoire de Chimie Théorique, 75005 Paris, France
E. Renault Á N. Galland (&)
CEISAM, UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière,
BP 92208, 44322 Nantes Cedex 3, France
e-mail: nicolas.galland@univ-nantes.fr
G. Montavon
SUBATECH, UMR CNRS 6457, IN2P3/EMN Nantes/Université de Nantes,
4 rue a. Kastler, BP 20722, 44307 Nantes Cedex 3, France
© Springer International Publishing Switzerland 2016
R. Chauvin et al. (eds.), Applications of Topological Methods
in Molecular Chemistry, Challenges and Advances in Computational
Chemistry and Physics 22, DOI 10.1007/978-3-319-29022-5_20
553