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105(15):6505–6516
12. Nash CS, Bursten BE (1999) Spin-orbit coupling versus the VSEPR method: on the
possibility of a nonplanar structure for the super-heavy noble gas tetrafluoride (118)F 4 .
Angew Chem Int Ed Engl 38(1–2):151–153
13. Han Y-K, Lee YS (1999) Structures of RgFn (Rg = Xe, Rn, and Element 118. n = 2, 4.)
calculated by two-component spin-orbit methods. A spin-orbit induced isomer of (118)F4.
J Phys Chem A 103(8):1104–1108
14. Dubillard S, Rota JB, Saue T, Faegri K (2006) Bonding analysis using localized relativistic
orbitals: water, the ultrarelativistic case and the heavy homologues H 2 X (X = Te, Po,
eka-Po). J Chem Phys 124(15):154307
15. TURBOMOLE, v6.3.1 (2011) A development of University of Karlsruhe and
Forschungszentrum Karlsruhe GmbH, TURBOMOLE GmbH: Karlsruhe, Germany
16. Zeng T, Fedorov DG, Schmidt MW, Klobukowski M (2011) Effects of spin-orbit coupling
on covalent bonding and the Jahn-Teller effect are revealed with the natural language of
spinors. J Chem Theory Comput 7(9):2864–2875
17. Maurice R, Réal F, Gomes ASP, Vallet V, Montavon G et al (2015) Effective bond orders
from two-step spin-orbit coupling approaches: The I 2 , At 2 , IO
+ , and AtO
+ case studies.
J Chem Phys 142:094305–094309
18. Bader RFW (1994) Atoms in molecules: a quantum theory. Oxford University Press,
New York
19. Silvi B, Gillespie RJ, Gatti C (2013) 9.07—electron density analysis. In: Poeppelmeier KR
(ed) Comprehensive inorganic chemistry II, 2nd edn, Elsevier, Amsterdam, pp 187–226
20. Piquemal JP, Pilmé J, Parisel O, Gérard H, Fourré I et al (2008) What can be learnt on
biologically relevant systems from the topological analysis of the electron localization
function? Int J Quantum Chem 108(11):1951–1969
21. Causá M, Savin A, Silvi B (2014) Atoms and bonds in molecules and chemical explanations.
Found Chem 16(1):3–26
22. Ayers PL, Boyd RJ, Bultinck P, Caffarel M, Carbó-Dorca R et al (2015) Six questions on
topology in theoretical chemistry. Comput Theoret Chem 1053:2–16
23. Silvi B, Pilme J, Fuster F, Alikhani ME (2003) What can tell topological approaches on the
bonding in transition metal compounds. In: Russo N, Salahub DR, Witko M
(eds) Metal-ligand interactions: molecular, nano-, micro-, and macro-systems in complex
environments, NATO ASI Series, vol 116, pp 241–284
24. Pilmé J, Renault E, Ayed T, Montavon G, Galland N (2012) Introducing the ELF topological
analysis in the field of quasirelativistic quantum calculations. J Chem Theory Comput 8
(9):2985–2990
25. Pilmé J, Renault E, Bassal F, Amaouch M, Montavon G et al (2014) QTAIM analysis in the
context of quasirelativistic quantum calculations. J Chem Theory Comput 10(11):4830–4841
26. Wilbur DS (2013) Enigmatic astatine. Nature Chem 5(3):246–246
27. Champion J, Seydou M, Sabatie-Gogova A, Renault E, Montavon G et al (2011) Assessment
of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous
solution. Phys Chem Chem Phys 13(33):14984–14992
28. Mitin A (2006) V., C. van Wullen Two-component relativistic density-functional
calculations of the dimers of the halogens from bromine through element 117 using
effective core potential and all-electron methods. J Chem Phys 124(6):64305
29. Peng D, Liu W, Xiao Y, Cheng L (2007) Making four- and two-component relativistic
density functional methods fully equivalent based on the idea of “from atoms to molecule”.
J Chem Phys 127(10):104106
30. Champion J, Sabatié-Gogova A, Bassal F, Ayed T, Alliot C et al (2013) Investigation of
astatine (III) hydrolyzed species: experiments and relativistic calculations. J Phys Chem A
117(9):1983–1990
578
M. Amaouch et al.
relativistic effects: The effect of spin-orbit coupling in closed shell molecules. J Chem Phys
105(15):6505–6516
12. Nash CS, Bursten BE (1999) Spin-orbit coupling versus the VSEPR method: on the
possibility of a nonplanar structure for the super-heavy noble gas tetrafluoride (118)F 4 .
Angew Chem Int Ed Engl 38(1–2):151–153
13. Han Y-K, Lee YS (1999) Structures of RgFn (Rg = Xe, Rn, and Element 118. n = 2, 4.)
calculated by two-component spin-orbit methods. A spin-orbit induced isomer of (118)F4.
J Phys Chem A 103(8):1104–1108
14. Dubillard S, Rota JB, Saue T, Faegri K (2006) Bonding analysis using localized relativistic
orbitals: water, the ultrarelativistic case and the heavy homologues H 2 X (X = Te, Po,
eka-Po). J Chem Phys 124(15):154307
15. TURBOMOLE, v6.3.1 (2011) A development of University of Karlsruhe and
Forschungszentrum Karlsruhe GmbH, TURBOMOLE GmbH: Karlsruhe, Germany
16. Zeng T, Fedorov DG, Schmidt MW, Klobukowski M (2011) Effects of spin-orbit coupling
on covalent bonding and the Jahn-Teller effect are revealed with the natural language of
spinors. J Chem Theory Comput 7(9):2864–2875
17. Maurice R, Réal F, Gomes ASP, Vallet V, Montavon G et al (2015) Effective bond orders
from two-step spin-orbit coupling approaches: The I 2 , At 2 , IO
+ , and AtO
+ case studies.
J Chem Phys 142:094305–094309
18. Bader RFW (1994) Atoms in molecules: a quantum theory. Oxford University Press,
New York
19. Silvi B, Gillespie RJ, Gatti C (2013) 9.07—electron density analysis. In: Poeppelmeier KR
(ed) Comprehensive inorganic chemistry II, 2nd edn, Elsevier, Amsterdam, pp 187–226
20. Piquemal JP, Pilmé J, Parisel O, Gérard H, Fourré I et al (2008) What can be learnt on
biologically relevant systems from the topological analysis of the electron localization
function? Int J Quantum Chem 108(11):1951–1969
21. Causá M, Savin A, Silvi B (2014) Atoms and bonds in molecules and chemical explanations.
Found Chem 16(1):3–26
22. Ayers PL, Boyd RJ, Bultinck P, Caffarel M, Carbó-Dorca R et al (2015) Six questions on
topology in theoretical chemistry. Comput Theoret Chem 1053:2–16
23. Silvi B, Pilme J, Fuster F, Alikhani ME (2003) What can tell topological approaches on the
bonding in transition metal compounds. In: Russo N, Salahub DR, Witko M
(eds) Metal-ligand interactions: molecular, nano-, micro-, and macro-systems in complex
environments, NATO ASI Series, vol 116, pp 241–284
24. Pilmé J, Renault E, Ayed T, Montavon G, Galland N (2012) Introducing the ELF topological
analysis in the field of quasirelativistic quantum calculations. J Chem Theory Comput 8
(9):2985–2990
25. Pilmé J, Renault E, Bassal F, Amaouch M, Montavon G et al (2014) QTAIM analysis in the
context of quasirelativistic quantum calculations. J Chem Theory Comput 10(11):4830–4841
26. Wilbur DS (2013) Enigmatic astatine. Nature Chem 5(3):246–246
27. Champion J, Seydou M, Sabatie-Gogova A, Renault E, Montavon G et al (2011) Assessment
of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous
solution. Phys Chem Chem Phys 13(33):14984–14992
28. Mitin A (2006) V., C. van Wullen Two-component relativistic density-functional
calculations of the dimers of the halogens from bromine through element 117 using
effective core potential and all-electron methods. J Chem Phys 124(6):64305
29. Peng D, Liu W, Xiao Y, Cheng L (2007) Making four- and two-component relativistic
density functional methods fully equivalent based on the idea of “from atoms to molecule”.
J Chem Phys 127(10):104106
30. Champion J, Sabatié-Gogova A, Bassal F, Ayed T, Alliot C et al (2013) Investigation of
astatine (III) hydrolyzed species: experiments and relativistic calculations. J Phys Chem A
117(9):1983–1990
578
M. Amaouch et al.