Linear Response and Measures of Electron Delocalization ... - CRM2

3618 Current Organic Chemistry, 2011, Vol. 15, No. 20 János G. Ángyán
[8] Ponec, R.; Cooper, D.L. Anatomy of bond formation. Bond length
dependence of the extent of electron sharing in chemical bonds from the
analysis of domain-averaged Fermi holes. Faraday Discuss. 2007. 135, 31-
42.
[9] Mayer, I. Bond order and valence indices: a personal account. J. Comp.
Chem. 2007. 28, 204-221.
[10] Scemama, A.; Caffarel, M.; Savin, A. Maximum probability domains from
Quantum Monte Carlo calculations. J. Comp. Chem. 2007. 28, 442-454.
[11] Marzari, N.; Vanderbilt, D. Maximally localized generalized Wannier
functions for composite energy bands. Phys. Rev. B. 1997. 56, 12847-12865.
[12] Resta, R.; Sorella, S. Electron localization in the insulating state. Phys. Rev.
Lett. 1999. 82, 370-373.
[13] Resta, R. Why are insulators insulating and metals conducting J. Phys.:
Condens. Matter 2002. 14, R625-R656.
[14] Resta, R. Kohn's theory of the insulating state: A quantum-chemistry
viewpoint. J. Chem. Phys. 2006. 124, 104104.
[15] Ángyán, J.G. On the exchange-hole model of London dispersion forces. J.
Chem. Phys. 2007. 127, 024108.
[16] Matta, C.F.; Hernández-Trujillo, J.; Bader, R.F.W. Proton spin-spin coupling
and electron delocalization. J. Phys. Chem. A 2002. 106, 7369-7375.
[17] Soncini, A.; Lazzeretti, P. Nuclear spin-spin coupling density functions and
the Fermi-hole. J. Chem. Phys. 2003. 119, 1343-1349.
[18] Soncini, A.; Lazzeretti, P. Nuclear spin-spin coupling density in molecules.
J. Chem. Phys. 2003. 118, 7165-7173.
[19] Heine, T.; Corminboeuf, C.; Seifert, G. The magnetic shielding function of
molecules and -electron delocalization. Chem. Rev. 2005. 105, 3889-3910.
[20] Hirschfelder, J.O.; Brown, W.B.; Epstein, S.T. Recent developments in
perturbation theory. Adv.Quantum Chem. 1964. 1, 255-374.
[21] Olney, T.N.; Cann, N.M.; Cooper, G.; Brion, C.E. Absolute scale
determination for photoabsorption spectra and the calculation of molecular
properties using dipole sum-rules. Chem. Phys. 1997. 223, 59-98.
[22] Kumar, A.; Meath, W.J. Pseudo-spectral dipole oscillator strengths and
dipole-dipole and triple-dipole dispersion energy coefficients for HF, HCl,
HBr, He, Ne, Ar, Kr and Xe. Mol. Phys. 1985. 54, 823-833.
[23] Kumar, A.; Fairley, G.R.G.; Meath, W.J. Dipole properties, dispersion
energy coefficients, and integrated oscillator strengths for SF 6. J. Chem.
Phys. 1985. 83, 70-77.
[24] Kumar, A.; Kumar, M.; Meath, W.J. Dipole oscillator strengths, dipole
properties and dispersion energies for SiF 4. Mol. Phys. 2003. 101, 1535-
1543.
[25] Pazur, R.J.; Kumar, A.; Thuraisingham, R.A.; Meath, W.J. Dipole oscillator
strength properties and dispersion energy coefficients for H 2S. Can. J. Chem.
1988. 66, 615-619.
[26] Kumar, A.; Meath, W.J. Dipole oscillator strength distributions, properties
and dispersion energies for the dimethyl, diethyl and methyl-propyl ethers.
Mol. Phys. 2008. 106, 1531-1544.
[27] Kumar, M.; Kumar, A.; Meath, W.J. Dipole oscillator strength properties and
dispersion energies for Cl 2. Mol. Phys. 2002. 100, 3271-3279.
[28] Zeiss, G.D.; Meath, W.J.; MacDonald, J.C.F.; Dawson, D.J. Dipole oscillator
strength distributions, sums, and some related properties for Li, N, O, H 2, N 2,
O 2, NH 3, H 2O, NO, and N 2O. Can. J. Phys. 1977. 55, 2080-2100.
[29] Kumar, A.; Meath, W.J. Reliable isotropic and anisotropic dipole properties,
and dipolar dispersion energy coefficients, for CO evaluated using
constrained dipole oscillator strength techniques. Chem. Phys. 1994. 189,
467-477.
[30] Kumar, A.; Meath, W.J. Dipole oscillator strength properties and dispersion
energies for acetylene and benzene. Mol. Phys. 1992. 75, 311-324.
[31] Jhanwar, B.; Meath, W.J.; MacDonald, J. Dipole oscillator strength
distributions and related properties for ethylene, propene and 1-butene. Can.
J. Phys. 1983. 61, 1027-1034.
[32] Koga, T.; Matsuyama, H. Physical significance of second electron-pair
moments in position and momentum spaces. J. Chem. Phys. 2001. 115,
3984-3991.
[33] Bendazzoli, G.L.; Evangelisti, S.; Monari, A.; Paulus, B.; Vetere, V. Full
configuration-interaction study of the metal-insulator transition in model
systems. J. Phys.: Conf. Ser. 2008. 117, 012005.
[34] Vetere, V.; Monari, A.; Bendazzoli, G.L.; Evangelisti, S.; Paulus, B. Full
configuration interaction study of the metal-insulator transition in model
systems: Li n linear chains (n = 2,4,6,8). J. Chem. Phys. 2008. 128, 024701.
[35] Werner, H.J.; Knowles, P.J.; Lindh, R.; Manby, F.R.; Schütz, M.; Celani, P.;
Korona, T.; Mitrushenkov, A.; Rauhut, G.; Adler, T.B.; Amos, R.D.;
Bernhardsson, A.; Berning, A.; Cooper, D.L.; Deegan, M.J.O.; Dobbyn, A.J.;
Eckert, F.; Goll, E.; Hampel, C.; Hetzer, G.; Hrenar, T.; Knizia, G.; Köppl,
C.; Liu, Y.; Lloyd, A.W.; Mata, R.A.; May, A.J.; McNicholas, S.J.; Meyer,
W.; Mura, M.E.; Nicklass, A.; Palmieri, P.; Pflüger, K.; Pitzer, R.; Reiher,
M.; Schumann, U.; Stoll, H.; Stone, A.J.; Tarroni, R.; Thorsteinsson, T.;
Wang, M.; Wolf, A. MOLPRO, version 2008.2, a package of ab initio
programs. see http://www.molpro.net., 2008.
[36] Stone, A.J. Distributed polarizabilities. Mol. Phys. 1985. 56, 1065.
[37] Ángyán, J.G.; Jansen, G.; Loos, M.; Hättig, C.; Hess, B.A. Distributed
polarizabilities using the topological theory of atoms in molecules. Chem.
Phys. Lett. 1994. 219, 267-273.
[38] Hättig, C.; Jansen, G.; Hess, B.A.; Ángyán, J.G. Topologically partitioned
dynamic polarizabilities using the theory of atoms in molecules. Can. J.
Chem. 1996. 74, 976-987.
[39] in het Panhuis, M.; Popelier, P.L.A.; Munn, R.W.; Ángyán, J.G. Distributed
polarizability of the water dimer: field-induced charge transfer along the
hydrogen bond. J. Chem. Phys. 2001. 114, 7951-7961.
[40] Ponec, R.; Cooper, D.L. Anatomy of bond formation. Bond length
dependence of the extent of electron sharing in chemical bonds. J. Mol.
Struct. (Theochem) 2005. 727, 133-138.
[41] Ponec, R.; Cooper, D.L. Anatomy of bond formation. Domain-averaged
Fermi holes as a tool for the study of the nature of the chemical bonding in
Li 2, Li 4, and F 2. J. Phys. Chem. A 2007. 111, 11294 -11301.
[42] Ponec, R.; Roithová. Domain-averaged Fermi holes - a new means of
visualization of chemical bonds. Bonding in hypervalent molecules. Theor.
Chem. Acc. 2001. 105, 383-392.
[43] Ángyán, J.G. Correlation of bond orders and softnesses. J. Mol. Struct.
(Theochem) 2000. 501-502, 379-388.
[44] Ángyán, J.G.; Loos, M.; Mayer, I. Covalent bond orders and atomic valence
indices in the topological theory of atoms in molecules. J. Phys. Chem. 1994.
98, 5244-5248.
[45] Silvi, B.; Savin, A. Classification of chemical bonds based on topological
analysis of electron localization functions. Nature 1994. 371, 683-686.
[46] Boys, S.F. Construction of some molecular orbitals to be approximately
invariant for changes from one molecule to another. Rev. Mod. Phys. 1960.
32, 296-299.
[47] Boys, S.F. Localized orbitals and localized adjustment functions. In P.O.
Löwdin, ed., Quantum theory of atoms, molecules and solid state, A tribute
to John C. Slater, Academic Press: New York, chap. Localized Orbitals and
Localized Adjustment Functions. 1966. pp. 253-262.
[48] Cioslowski, J. Isopycnic orbital transformations and localization of natural
orbitals. Int. J. Quantum Chem. Symp. 24 1990. 38, 15-28.
[49] Tschinke, V.; Ziegler, T. On the shape of spherically averaged Fermi-hole
correlation functions in density functional theory. 1. Atomic systems. Can. J.
Chem. 1989. 67, 460-472.
[50] Luken, W.L.; Beratan, D.N. Localized orbitals and the Fermi hole. Theor.
Chim. Acta 1982. 61, 265-281.
[51] Luken, W.L. Properties of the Fermi hole and electronic localization. In Z.
Maksic, ed., The concept of the chemical bond, Springer Verlag: Berlin, vol.
2. 1990. pp. 287-320.
[52] Buijse, M.A.; Baerends, E.J. An approximate exchange-correlation hole
density as a functional of the natural orbitals. Mol. Phys. 2002. 100, 401-421.
[53] Matito, E.; Salvador, P. in General Discussion. Faraday Discuss. 2007. 135,
125-149.
[54] Bader, R.F.W.; Gillespie, R.; MacDougall, P.J. A physical basis for the
VSEPR model for molecular geometry. J. Am. Chem. Soc. 1988. 110, 7329-
7336.
[55] van Leeuwen, R. Key concepts in time-dependent density functional theory.
Int. J. Mod. Phys. B. 2001. 15, 1969-2023.
[56] Becke, A.D.; Edgecombe, K.E. A simple measure of electron localization in
atomic and molecular systems. J. Chem. Phys. 1990. 92, 5397-5403.
[57] Dobson, J.F. Interpretation of the Fermi hole curvature. J. Chem. Phys. 1991.
94, 4328-4333.
[58] Savin, A.; Becke, A.D.; Flad, J.; Nesper, R.; Preuss, H.; von Schnering, H.G.
A new look at electron localization. Angew. Chem. Int. Ed. 1991. 30, 409-
412.
[59] Schmider, H.L.; Becke, A.D. Two functions of the density matrix and their
relation to the chemical bond. J. Chem. Phys. 2002. 116, 3184-3193.
[60] Kohout, M. A measure of electron localizability. Int. J. Quantum Chem.
2004. 97, 651-658.
[61] Geier, J. Radial exchange density and electron delocalization in molecules. J.
Phys. Chem. A 2008. 112, 5187-5197.
[62] Gori-Giorgi, P.; Ángyán, J.G.; Savin, A. Charge density reconstitution from
approximate exchange-correlation holes. Can. J. Chem. 2009. 87, 1444-
1450.
[63] Johnson, E.R.; Becke, A.D. A post-Hartree-Fock model of intermolecular
interactions. J. Chem. Phys. 2005. 123, 024101.
[64] Ángyán, J.G. Electron localization and the second moment of the exchange
hole. Int. J. Quantum Chem. 2009. 109, 2340-2347.
[65] Ayers, P.W. A perspective on the link between the exchange(-correlation)
hole and dispersion forces. J. Math. Chem. 2008. 46, 86-96.
[66] Humphrey, W.; Dalke, A.; Schulten, K. VMD - Visual Molecular Dynamics.
J. Mol. Graph. 1996. 14, 33-38.
Received: 03 March, 2010 Revised: 08 May, 2010 Accepted: 08 May, 2010