99. Zhang L, Ying F, Wu W, Hiberty PC, Shaik S (2009) Topology of electron charge density
for chemical bonds from valence bond theory: a probe of bonding types. Chem A Eur J
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100. Shaik S, Maitre P, Sini G, Hiberty PC (1992) The charge-shift bonding concept.
Electron-pair bonds with very large ionic-covalent resonance energies. J Am Chem Soc
114(20):7861–7866
101. Shaik S, Danovich D, Wu W, Hiberty PC (2009) Charge-shift bonding and its manifestations
in chemistry. Nature Chem 1(6):443–449
102. Llusar R, Beltrán A, Andrés J, Noury S, Silvi B (1999) Topological analysis of electron
density in depleted homopolar chemical bonds. J Comput Chem 20(14):1517–1526
103. Sanderson RT (1983) Polar covalence. Academic Press, New York
104. Gomes ASP, Real F, Galland N, Angeli C, Cimiraglia R et al (2014) Electronic structure
investigation of the evanescent AtO
+ ion. Phys Chem Chem Phys 16(20):9238–9248
105. Ismail N, Heully J-L, Saue T, Daudey J-P, Marsden CJ (1999) Theoretical studies of the
actinides: method calibration for the UO 2
2+ and PuO 2
2+ ions. Chem Phys Lett 300(3–4):296–
302
106. Pierloot K, van Besien E (2005) Electronic structure and spectrum of UO 2
2+ and UO
2
Cl 4
2− .
J Chem Phys 123(20):204309
107. Clark AE, Sonnenberg JL, Hay PJ, Martin RL (2004) Density and wave function analysis of
actinide complexes: What can fuzzy atom, atoms-in-molecules, Mulliken, Löwdin, and
natural population analysis tell us? J Chem Phys 121(6):2563–2570
108. de Jong WA, Visscher L, Nieuwpoort WC (1998) On the bonding and the electric field
gradient of the uranyl ion. J Mol Struct 458(1–2):41–52
109. Vallet V, Wahlgren U, Grenthe I (2012) Probing the nature of chemical bonding in uranyl
(VI) complexes with quantum chemical methods. J Phys Chem A 116(50):12373–12380
110. Zhurov VV, Zhurova EA, Stash AI, Pinkerton AA (2011) Characterization of bonding in
cesium uranyl chloride: topological analysis of the experimental charge density. J Phys
Chem A 115(45):13016–13023
111. Wåhlin P, Danilo C, Vallet V, Réal F, Flament J-P et al (2008) An investigation of the
accuracy of different DFT functionals on the water exchange reaction in hydrated uranyl(VI)
in the ground state and the first excited state. J Chem Theory Comput 4(4):569–577
112. Alikhani ME, Michelini MC, Russo N, Silvi B (2008) Topological analysis of the reaction of
uranium ions (U
+ , U
2+ ) with N 2 O in the gas phase. J Phys Chem A 112(50):12966–12974
113. Fradera X, Austen MA, Bader RFW (1998) The Lewis model and beyond. J Phys Chem A
103(2):304–314
114. Pilmé J, Piquemal J-P (2008) Advancing beyond charge analysis using the electronic
localization function: chemically intuitive distribution of electrostatic moments. J Comput
Chem 29(9):1440–1449
582
M. Amaouch et al.
for chemical bonds from valence bond theory: a probe of bonding types. Chem A Eur J
15(12):2979–2989
100. Shaik S, Maitre P, Sini G, Hiberty PC (1992) The charge-shift bonding concept.
Electron-pair bonds with very large ionic-covalent resonance energies. J Am Chem Soc
114(20):7861–7866
101. Shaik S, Danovich D, Wu W, Hiberty PC (2009) Charge-shift bonding and its manifestations
in chemistry. Nature Chem 1(6):443–449
102. Llusar R, Beltrán A, Andrés J, Noury S, Silvi B (1999) Topological analysis of electron
density in depleted homopolar chemical bonds. J Comput Chem 20(14):1517–1526
103. Sanderson RT (1983) Polar covalence. Academic Press, New York
104. Gomes ASP, Real F, Galland N, Angeli C, Cimiraglia R et al (2014) Electronic structure
investigation of the evanescent AtO
+ ion. Phys Chem Chem Phys 16(20):9238–9248
105. Ismail N, Heully J-L, Saue T, Daudey J-P, Marsden CJ (1999) Theoretical studies of the
actinides: method calibration for the UO 2
2+ and PuO 2
2+ ions. Chem Phys Lett 300(3–4):296–
302
106. Pierloot K, van Besien E (2005) Electronic structure and spectrum of UO 2
2+ and UO
2
Cl 4
2− .
J Chem Phys 123(20):204309
107. Clark AE, Sonnenberg JL, Hay PJ, Martin RL (2004) Density and wave function analysis of
actinide complexes: What can fuzzy atom, atoms-in-molecules, Mulliken, Löwdin, and
natural population analysis tell us? J Chem Phys 121(6):2563–2570
108. de Jong WA, Visscher L, Nieuwpoort WC (1998) On the bonding and the electric field
gradient of the uranyl ion. J Mol Struct 458(1–2):41–52
109. Vallet V, Wahlgren U, Grenthe I (2012) Probing the nature of chemical bonding in uranyl
(VI) complexes with quantum chemical methods. J Phys Chem A 116(50):12373–12380
110. Zhurov VV, Zhurova EA, Stash AI, Pinkerton AA (2011) Characterization of bonding in
cesium uranyl chloride: topological analysis of the experimental charge density. J Phys
Chem A 115(45):13016–13023
111. Wåhlin P, Danilo C, Vallet V, Réal F, Flament J-P et al (2008) An investigation of the
accuracy of different DFT functionals on the water exchange reaction in hydrated uranyl(VI)
in the ground state and the first excited state. J Chem Theory Comput 4(4):569–577
112. Alikhani ME, Michelini MC, Russo N, Silvi B (2008) Topological analysis of the reaction of
uranium ions (U
+ , U
2+ ) with N 2 O in the gas phase. J Phys Chem A 112(50):12966–12974
113. Fradera X, Austen MA, Bader RFW (1998) The Lewis model and beyond. J Phys Chem A
103(2):304–314
114. Pilmé J, Piquemal J-P (2008) Advancing beyond charge analysis using the electronic
localization function: chemically intuitive distribution of electrostatic moments. J Comput
Chem 29(9):1440–1449
582
M. Amaouch et al.