78. Bader RFW, Matta CF (2004) Atomic charges are measurable quantum expectation values: a
rebuttal of criticisms of QTAIM charges. J Phys Chem A 108(40):8385–8394
79. Savin A, Jepsen O, Flad J, Andersen OK, Preuss H, von Schnering HG (1992) Electron
localization in solid-state structures of the elements: the diamond structure. Angew Chem Int
31(2):187–188
80. Savin A, Nesper R, Wengert S, Fässler TF (1997) ELF: the electron localization function.
Angew Chem Int Ed Engl 36(17):1808–1832
81. Gillespie RJ, Robinson EA (2007) Gilbert N. Lewis and the chemical bond: The electron pair
and the octet rule from 1916 to the present day. J Comput Chem 28(1):87–97
82. Silvi B (2002) The synaptic order: a key concept to understand multicenter bonding. J Mol
Struct 614(1–3):3–10
83. Häussermann U, Wengert S, Hofmann P, Savin A, Jepsen O et al (1994) Localization of
electrons in intermetallic phases containing aluminum. Angew Chem Int Ed Engl 33(20):
2069–2073
84. 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 D, Witko M (ed) Metal-Ligand
interactions, vol 116. Springer, Netherlands, pp 241–284
85. Pilme J, Silvi B, Alikhani ME (2005) Comparative study of the bonding in the first series of
transition metal 1:1 complexes M–L (M = Sc, …, Cu; L = CO, N 2 , C 2 H 2 , CN
- , NH 3 , H 2 O,
and F
−
). J Phys Chem A 109(44):10028–10037
86. Silvi B (2004) How topological partitions of the electron distributions reveal delocalization.
Phys Chem Chem Phys 6(2):256–260
87. Shaik S, Danovich D, Silvi B, Lauvergnat DL, Hiberty PC (2005) Charge-shift bonding-A
class of electron-pair bonds that emerges from valence bond theory and is supported by the
electron localization function approach. Chem A Eur J 11(21):6358–6371
88. Raub S, Jansen G (2001) A quantitative measure of bond polarity from the electron
localization function and the theory of atoms in molecules. Theoret Chem Acc 106(3):223–
232
89. Noury S, Krokidis X, Fuster F, Silvi B (1999) Computational tools for the electron
localization function topological analysis. Comput Chem 23(6):597–604
90. Peterson KA, Figgen D, Goll E, Stoll H, Dolg M (2003) Systematically convergent basis sets
with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent
basis sets for the post-d group 16-18 elements. J Chem Phys 119(21):11113–11123
91. Dolg M, Cao X (2009) Accurate relativistic small-core pseudopotentials for actinides. Energy
adjustment for uranium and first applications to uranium hydride. J Phys Chem A 113(45):
12573–12581
92. Bischoff FA, Klopper W (2010) Second-order electron-correlation and self-consistent
spin-orbit treatment of heavy molecules at the basis-set limit. J Chem Phys 132(9):094108
93. Dunning TH Jr (1989) Gaussian basis sets for use in correlated molecular calculations. I. The
atoms boron through neon and hydrogen. J Chem Phys 90(2):1007–1023
94. Kendall RA, Dunning TH Jr, Harrison RJ (1992) Electron affinities of the first-row atoms
revisited. systematic basis sets and wave functions. J Chem Phys 96(9):6796–6806
95. Flukiger P, Luthi HP, Portmann S, Weber J (2002) Molekel, version 4.3; Swiss Center for
Scientific Computing: Manno, Switzerland
96. Dolg M (1996) Accuracy of energy-adjusted quasirelativistic pseudopotentials: a calibration
study of XH and X 2 (X = F, Cl, Br, I, At). Mol Phys 88(6):1645–1655
97. Wang Z, Wang F (2013) Spin-orbit coupling and electron correlation at various
coupled-cluster levels for closed-shell diatomic molecules. Phys Chem Chem Phys
15(41):17922–17928
98. Höfener S, Ahlrichs R, Knecht S, Visscher L (2012) Relativistic and non-relativistic
electronic molecular-structure calculations for dimers of 4p-, 5p-, and 6p-block elements.
Chem Phys Chem 13(17):3952–3957
20 Quantum Chemical Topology in the Field …
581
rebuttal of criticisms of QTAIM charges. J Phys Chem A 108(40):8385–8394
79. Savin A, Jepsen O, Flad J, Andersen OK, Preuss H, von Schnering HG (1992) Electron
localization in solid-state structures of the elements: the diamond structure. Angew Chem Int
31(2):187–188
80. Savin A, Nesper R, Wengert S, Fässler TF (1997) ELF: the electron localization function.
Angew Chem Int Ed Engl 36(17):1808–1832
81. Gillespie RJ, Robinson EA (2007) Gilbert N. Lewis and the chemical bond: The electron pair
and the octet rule from 1916 to the present day. J Comput Chem 28(1):87–97
82. Silvi B (2002) The synaptic order: a key concept to understand multicenter bonding. J Mol
Struct 614(1–3):3–10
83. Häussermann U, Wengert S, Hofmann P, Savin A, Jepsen O et al (1994) Localization of
electrons in intermetallic phases containing aluminum. Angew Chem Int Ed Engl 33(20):
2069–2073
84. 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 D, Witko M (ed) Metal-Ligand
interactions, vol 116. Springer, Netherlands, pp 241–284
85. Pilme J, Silvi B, Alikhani ME (2005) Comparative study of the bonding in the first series of
transition metal 1:1 complexes M–L (M = Sc, …, Cu; L = CO, N 2 , C 2 H 2 , CN
- , NH 3 , H 2 O,
and F
−
). J Phys Chem A 109(44):10028–10037
86. Silvi B (2004) How topological partitions of the electron distributions reveal delocalization.
Phys Chem Chem Phys 6(2):256–260
87. Shaik S, Danovich D, Silvi B, Lauvergnat DL, Hiberty PC (2005) Charge-shift bonding-A
class of electron-pair bonds that emerges from valence bond theory and is supported by the
electron localization function approach. Chem A Eur J 11(21):6358–6371
88. Raub S, Jansen G (2001) A quantitative measure of bond polarity from the electron
localization function and the theory of atoms in molecules. Theoret Chem Acc 106(3):223–
232
89. Noury S, Krokidis X, Fuster F, Silvi B (1999) Computational tools for the electron
localization function topological analysis. Comput Chem 23(6):597–604
90. Peterson KA, Figgen D, Goll E, Stoll H, Dolg M (2003) Systematically convergent basis sets
with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent
basis sets for the post-d group 16-18 elements. J Chem Phys 119(21):11113–11123
91. Dolg M, Cao X (2009) Accurate relativistic small-core pseudopotentials for actinides. Energy
adjustment for uranium and first applications to uranium hydride. J Phys Chem A 113(45):
12573–12581
92. Bischoff FA, Klopper W (2010) Second-order electron-correlation and self-consistent
spin-orbit treatment of heavy molecules at the basis-set limit. J Chem Phys 132(9):094108
93. Dunning TH Jr (1989) Gaussian basis sets for use in correlated molecular calculations. I. The
atoms boron through neon and hydrogen. J Chem Phys 90(2):1007–1023
94. Kendall RA, Dunning TH Jr, Harrison RJ (1992) Electron affinities of the first-row atoms
revisited. systematic basis sets and wave functions. J Chem Phys 96(9):6796–6806
95. Flukiger P, Luthi HP, Portmann S, Weber J (2002) Molekel, version 4.3; Swiss Center for
Scientific Computing: Manno, Switzerland
96. Dolg M (1996) Accuracy of energy-adjusted quasirelativistic pseudopotentials: a calibration
study of XH and X 2 (X = F, Cl, Br, I, At). Mol Phys 88(6):1645–1655
97. Wang Z, Wang F (2013) Spin-orbit coupling and electron correlation at various
coupled-cluster levels for closed-shell diatomic molecules. Phys Chem Chem Phys
15(41):17922–17928
98. Höfener S, Ahlrichs R, Knecht S, Visscher L (2012) Relativistic and non-relativistic
electronic molecular-structure calculations for dimers of 4p-, 5p-, and 6p-block elements.
Chem Phys Chem 13(17):3952–3957
20 Quantum Chemical Topology in the Field …
581