54. Mei C, Edgecombe KE, Smith VH, Heilingbrunner A (1993) Topological analysis of the
charge density of solids: bcc sodium and lithium. Int J Quantum Chem 48(5):287–293
55. Weyrich W (1996) One-electron density matrices and related observables. In: Pisani C
(ed) Quantum-mechanical Ab-initio calculation of the properties of crystalline materials, vol
67, Springer, Berlin, pp 245–272
56. Collard K, Hall GG (1977) Orthogonal trajectories of the electron density. Int J Quantum
Chem 12(4):623–637
57. Bader RFW (1994) Principle of stationary action and the definition of a proper open system.
Phys Rev B 49(19):13348–13356
58. Bader RFW (2007) The lagrangian approach to chemistry, Boyd R, Matta CF (ed).
Wiley-VCH, Germany
59. Gillespie RJ, Nyholm RS (1957) Inorganic stereochemistry. Q Rev Chem Soc 11(4):339–380
60. Bader RFW, Gillespie RJ, MacDougall PJ (1988) A physical basis for the VSEPR model of
molecular geometry. J Am Chem Soc 110(22):7329–7336
61. Gillespie RJ (2008) Fifty years of the VSEPR model. Coord Chem Rev 252(12–14):1315–
1327
62. Bader RFW, MacDougall PJ, Lau CDH (1984) Bonded and nonbonded charge
concentrations and their relation to molecular geometry and reactivity. J Am Chem Soc
106(6):1594–1605
63. Bader RFW, Heard GL (1999) The mapping of the conditional pair density onto the electron
density. J Chem Phys 111(19):8789–8798
64. Malcolm NOJ, Popelier PLA (2003) The full topology of the Laplacian of the electron
density: scrutinising a physical basis for the VSEPR model. Faraday Discuss 124:353–363
65. Anderson JSM, Ayers PW (2011) Quantum theory of atoms in molecules: results for the
SR-ZORA Hamiltonian. J Phys Chem A 115(45):13001–13006
66. Filatov M, Cremer D (2003) On the physical meaning of the ZORA Hamiltonian. Mol Phys
101(14):2295–2302
67. Eickerling G, Mastalerz R, Herz V, Scherer W, Himmel H-J et al (2007) Relativistic effects
on the topology of the electron density. J Chem Theory Comput 3(6):2182–2197
68. Matito E, Salvador P, Styszynski J (2013) Benchmark calculations of metal carbonyl cations:
relativistic vs. electron correlation effects. Phys Chem Chem Phys 15(46):20080–20090
69. Bučinský L, Kucková L, Malček M, Kožíšek J, Biskupič S et al (2014) Picture change error
in quasirelativistic electron/spin density, Laplacian and bond critical points. Chem Phys
438:37–47
70. Matta CF, Boyd RJ (2007) An introduction to the quantum theory of atoms in molecules:
from solid state to DNA and drug design. In: Matta CF, Boyd RJ (eds) The quantum theory
of atoms in molecules. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, pp 1–34
71. Cremer D, Kraka E (1984) Chemical bonds without bonding electron density—Does the
difference electron-density analysis suffice for a description of the chemical bond? Angew
Chem Int Ed Engl 23(8):627–628
72. Bianchi R, Gervasio G, Marabello D (2000) Experimental electron density analysis of
Mn 2 (CO) 10 : Metal–Metal and Metal–Ligand bond characterization. Inorg Chem 39(11):
2360–2366
73. Espinosa E, Alkorta I, Elguero J, Molins E (2002) From weak to strong interactions: A
comprehensive analysis of the topological and energetic properties of the electron density
distribution involving X-H···F–Y systems. J Chem Phys 117(12):5529–5542
74. Nakanishi W, Hayashi S (2013) Role of dG/dw and dV/dw in AIM analysis: an approach to
the nature of weak to strong interactions. J Phys Chem A 117(8):1795–1803
75. Mulliken RS (1955) Electronic population analysis on LCAO–MO molecular wave
functions. I. J Chem Phys 23(10):1833–1840
76. Reed AE, Weinstock RB, Weinhold F (1985) Natural population analysis. J Chem Phys
83(2):735–746
77. Slee T, Larouche A, Bader RFW (1988) Properties of atoms in molecules: dipole moments
and substituent effects in ethyl and carbonyl compounds. J Phys Chem 92(22):6219–6227
580
M. Amaouch et al.
charge density of solids: bcc sodium and lithium. Int J Quantum Chem 48(5):287–293
55. Weyrich W (1996) One-electron density matrices and related observables. In: Pisani C
(ed) Quantum-mechanical Ab-initio calculation of the properties of crystalline materials, vol
67, Springer, Berlin, pp 245–272
56. Collard K, Hall GG (1977) Orthogonal trajectories of the electron density. Int J Quantum
Chem 12(4):623–637
57. Bader RFW (1994) Principle of stationary action and the definition of a proper open system.
Phys Rev B 49(19):13348–13356
58. Bader RFW (2007) The lagrangian approach to chemistry, Boyd R, Matta CF (ed).
Wiley-VCH, Germany
59. Gillespie RJ, Nyholm RS (1957) Inorganic stereochemistry. Q Rev Chem Soc 11(4):339–380
60. Bader RFW, Gillespie RJ, MacDougall PJ (1988) A physical basis for the VSEPR model of
molecular geometry. J Am Chem Soc 110(22):7329–7336
61. Gillespie RJ (2008) Fifty years of the VSEPR model. Coord Chem Rev 252(12–14):1315–
1327
62. Bader RFW, MacDougall PJ, Lau CDH (1984) Bonded and nonbonded charge
concentrations and their relation to molecular geometry and reactivity. J Am Chem Soc
106(6):1594–1605
63. Bader RFW, Heard GL (1999) The mapping of the conditional pair density onto the electron
density. J Chem Phys 111(19):8789–8798
64. Malcolm NOJ, Popelier PLA (2003) The full topology of the Laplacian of the electron
density: scrutinising a physical basis for the VSEPR model. Faraday Discuss 124:353–363
65. Anderson JSM, Ayers PW (2011) Quantum theory of atoms in molecules: results for the
SR-ZORA Hamiltonian. J Phys Chem A 115(45):13001–13006
66. Filatov M, Cremer D (2003) On the physical meaning of the ZORA Hamiltonian. Mol Phys
101(14):2295–2302
67. Eickerling G, Mastalerz R, Herz V, Scherer W, Himmel H-J et al (2007) Relativistic effects
on the topology of the electron density. J Chem Theory Comput 3(6):2182–2197
68. Matito E, Salvador P, Styszynski J (2013) Benchmark calculations of metal carbonyl cations:
relativistic vs. electron correlation effects. Phys Chem Chem Phys 15(46):20080–20090
69. Bučinský L, Kucková L, Malček M, Kožíšek J, Biskupič S et al (2014) Picture change error
in quasirelativistic electron/spin density, Laplacian and bond critical points. Chem Phys
438:37–47
70. Matta CF, Boyd RJ (2007) An introduction to the quantum theory of atoms in molecules:
from solid state to DNA and drug design. In: Matta CF, Boyd RJ (eds) The quantum theory
of atoms in molecules. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, pp 1–34
71. Cremer D, Kraka E (1984) Chemical bonds without bonding electron density—Does the
difference electron-density analysis suffice for a description of the chemical bond? Angew
Chem Int Ed Engl 23(8):627–628
72. Bianchi R, Gervasio G, Marabello D (2000) Experimental electron density analysis of
Mn 2 (CO) 10 : Metal–Metal and Metal–Ligand bond characterization. Inorg Chem 39(11):
2360–2366
73. Espinosa E, Alkorta I, Elguero J, Molins E (2002) From weak to strong interactions: A
comprehensive analysis of the topological and energetic properties of the electron density
distribution involving X-H···F–Y systems. J Chem Phys 117(12):5529–5542
74. Nakanishi W, Hayashi S (2013) Role of dG/dw and dV/dw in AIM analysis: an approach to
the nature of weak to strong interactions. J Phys Chem A 117(8):1795–1803
75. Mulliken RS (1955) Electronic population analysis on LCAO–MO molecular wave
functions. I. J Chem Phys 23(10):1833–1840
76. Reed AE, Weinstock RB, Weinhold F (1985) Natural population analysis. J Chem Phys
83(2):735–746
77. Slee T, Larouche A, Bader RFW (1988) Properties of atoms in molecules: dipole moments
and substituent effects in ethyl and carbonyl compounds. J Phys Chem 92(22):6219–6227
580
M. Amaouch et al.