메뉴 건너뛰기




Volumn , Issue , 2012, Pages 303-358

Beyond standard charge density topological analyses

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM CHEMISTRY; TOPOLOGY;

EID: 84955724885     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1007/978-90-481-3836-4_9     Document Type: Chapter
Times cited : (23)

References (91)
  • 1
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864-B871.
    • (1964) Phys Rev , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 2
    • 0003495717 scopus 로고
    • Oxford University Press, Oxford
    • Bader RFW (1990) Atoms in molecules. Oxford University Press, Oxford.
    • (1990) Atoms in Molecules
    • Bader, R.1
  • 3
    • 36549100412 scopus 로고
    • A simple measure of electron localization in atomic and molecular systems
    • Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and molecular systems. J Chem Phys 92:5397-5403.
    • (1990) J Chem Phys , vol.92 , pp. 5397-5403
    • Becke, A.D.1    Edgecombe, K.E.2
  • 4
    • 0037016432 scopus 로고    scopus 로고
    • Determination of the electron localization function from electron density
    • Tsirelson V, Stash A (2002) Determination of the electron localization function from electron density. Chem Phys Lett 351:142-148.
    • (2002) Chem Phys Lett , vol.351 , pp. 142-148
    • Tsirelson, V.1    Stash, A.2
  • 5
    • 0001606857 scopus 로고    scopus 로고
    • Wave function for beryllium from x-ray diffraction data
    • Jayatilaka D (1998) Wave function for beryllium from x-ray diffraction data. Phys Rev Lett 80:798-801.
    • (1998) Phys Rev Lett , vol.80 , pp. 798-801
    • Jayatilaka, D.1
  • 6
    • 36549103990 scopus 로고
    • The atom in a molecule: A density matrix approach
    • Li L, Parr RG (1986) The atom in a molecule: a density matrix approach. J Chem Phys 84:1704-1711.
    • (1986) J Chem Phys , vol.84 , pp. 1704-1711
    • Li, L.1    Parr, R.G.2
  • 7
    • 0001553329 scopus 로고
    • Bonded-atom fragments for describing molecular charge densities
    • Hirshfeld FL (1977) Bonded-atom fragments for describing molecular charge densities. Theor Chim Acta 44:129-138.
    • (1977) Theor Chim Acta , vol.44 , pp. 129-138
    • Hirshfeld, F.L.1
  • 8
    • 0043049887 scopus 로고
    • A multicenter numerical integration scheme for polyatomic molecules
    • Becke AD (1988) A multicenter numerical integration scheme for polyatomic molecules. J Chem Phys 88:2547-2553.
    • (1988) J Chem Phys , vol.88 , pp. 2547-2553
    • Becke, A.D.1
  • 9
    • 3142772644 scopus 로고    scopus 로고
    • Analytical representation and fast evaluation of density, electronic potential and field and forces on the nuclei
    • Fernandez Rico J, Lopez R, Ema I, Ludeiia E (2004) Analytical representation and fast evaluation of density, electronic potential and field and forces on the nuclei. J Comput Chem 25:1355-1363.
    • (2004) J Comput Chem , vol.25 , pp. 1355-1363
    • Fernandez Rico, J.1    Lopez, R.2    Ema, I.3    Ludeiia, E.4
  • 10
    • 26944446906 scopus 로고    scopus 로고
    • A study of the partitioning of the first- order reduced density matrix according to the theory of atoms in molecules
    • Alcoba DR, Lain L, Torre A, Bochicchio R (2005) A study of the partitioning of the first- order reduced density matrix according to the theory of atoms in molecules. J Chem Phys 123:144113.
    • (2005) J Chem Phys , vol.123 , pp. 113-144
    • Alcoba, D.R.1    Lain, L.2    Torre, A.3    Bochicchio, R.4
  • 11
    • 0345293318 scopus 로고    scopus 로고
    • An exact chemical decomposition scheme for the molecular energy
    • Mayer I (2003) An exact chemical decomposition scheme for the molecular energy. Chem Phys Lett 382:265-269.
    • (2003) Chem Phys Lett , vol.382 , pp. 265-269
    • Mayer, I.1
  • 12
    • 1842681828 scopus 로고    scopus 로고
    • Energy partitioning for fuzzy atoms
    • Salvador P, Mayer I (2004) Energy partitioning for fuzzy atoms. J Chem Phys 120:5046-5052.
    • (2004) J Chem Phys , vol.120 , pp. 5046-5052
    • Salvador, P.1    Mayer, I.2
  • 13
    • 0002635780 scopus 로고    scopus 로고
    • Diatomic interaction energies in the topological theory of atoms in molecules
    • Sierraalta A, Frenking G (1997) Diatomic interaction energies in the topological theory of atoms in molecules. Theor Chim Acta 95:1-12.
    • (1997) Theor Chim Acta , vol.95 , pp. 1-12
    • Sierraalta, A.1    Frenking, G.2
  • 14
    • 33846628183 scopus 로고    scopus 로고
    • Chemical fragments in real space: Definitions, properties, and energetic decompositions
    • Martin Pendas A, Blanco MA, Francisco E (2007) Chemical fragments in real space: definitions, properties, and energetic decompositions. J Comput Chem 28:161-184.
    • (2007) J Comput Chem , vol.28 , pp. 161-184
    • Martin Pendas, A.1    Blanco, M.A.2    Francisco, E.3
  • 15
    • 33847410578 scopus 로고    scopus 로고
    • Pauling resonant structures in real space through electron number probability distributions
    • Martin Pendas A, Francisco E, Blanco MA (2007) Pauling resonant structures in real space through electron number probability distributions. J Phys Chem A 111:1084-1090.
    • (2007) J Phys Chem A , vol.111 , pp. 1084-1090
    • Martin Pendas, A.1    Francisco, E.2    Blanco, M.A.3
  • 16
    • 33947248042 scopus 로고    scopus 로고
    • Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The and b3aC states of h2
    • Martin Pendas A, Francisco E, Blanco MA (2007) Spatial localization, correlation, and statistical dependence of electrons in atomic domains: the and b3aC states of h2. Chem Phys Lett 437:287.
    • (2007) Chem Phys Lett , vol.437 , pp. 287
    • Martin Pendas, A.1    Francisco, E.2    Blanco, M.A.3
  • 17
    • 33646144750 scopus 로고    scopus 로고
    • Interacting quantum atoms: A correlated energy decomposition scheme based on the quantum theory of atoms in molecules
    • Blanco MA, Martin Pendas A, Francisco E (2005) Interacting quantum atoms: a correlated energy decomposition scheme based on the quantum theory of atoms in molecules. J Chem Theory Comput 1:1096-1109.
    • (2005) J Chem Theory Comput , vol.1 , pp. 1096-1109
    • Blanco, M.A.1    Martin Pendas, A.2    Francisco, E.3
  • 19
    • 0000817505 scopus 로고
    • Local kinetic energy in quantum mechanics
    • Cohen L (1979) Local kinetic energy in quantum mechanics. J Chem Phys 70:788-789.
    • (1979) J Chem Phys , vol.70 , pp. 788-789
    • Cohen, L.1
  • 20
    • 1842426411 scopus 로고    scopus 로고
    • Two-electron integrations in the quantum theory of atoms in molecules
    • Martin Pendas A, Blanco MA, Francisco E (2004) Two-electron integrations in the quantum theory of atoms in molecules. J Chem Phys 120:4581-4592.
    • (2004) J Chem Phys , vol.120 , pp. 4581-4592
    • Martin Pendas, A.1    Blanco, M.A.2    Francisco, E.3
  • 21
    • 14744281663 scopus 로고    scopus 로고
    • Two-electron integrations in the quantum theory of atoms in molecules with correlated wavefunctions
    • Martin Pendas A, Francisco E, Blanco MA (2005) Two-electron integrations in the quantum theory of atoms in molecules with correlated wavefunctions. J Comput Chem 26:344-351.
    • (2005) J Comput Chem , vol.26 , pp. 344-351
    • Martin Pendas, A.1    Francisco, E.2    Blanco, M.A.3
  • 22
    • 33845884835 scopus 로고    scopus 로고
    • Charge transfer, chemical potentials, and the nature of functional groups: Answers from a quantum chemical topology
    • Martin Pendas A, Francisco E, Blanco MA (2007) Charge transfer, chemical potentials, and the nature of functional groups: answers from a quantum chemical topology. Faraday Discuss 135:423-438.
    • (2007) Faraday Discuss , vol.135 , pp. 423-438
    • Martin Pendas, A.1    Francisco, E.2    Blanco, M.A.3
  • 23
    • 0037341415 scopus 로고    scopus 로고
    • Electron probability distribution in AIM and ELF basins
    • Chamorro E, Fuentealba P, Savin A (2003) Electron probability distribution in AIM and ELF basins. J Comput Chem 24:496-504.
    • (2003) J Comput Chem , vol.24 , pp. 496-504
    • Chamorro, E.1    Fuentealba, P.2    Savin, A.3
  • 24
    • 33847740368 scopus 로고    scopus 로고
    • Electron number probability distributions for correlated wave functions
    • Francisco E, Martin Pendas A, Blanco MA (2007) Electron number probability distributions for correlated wave functions. J Chem Phys 126:094102.
    • (2007) J Chem Phys , vol.126 , pp. 094102
    • Francisco, E.1    Martin Pendas, A.2    Blanco, M.A.3
  • 25
    • 40949154260 scopus 로고    scopus 로고
    • EDF: Computing electron number probability distribution functions in real space from molecular wave functions
    • Francisco E, Martin Pendas A, Blanco MA (2008) EDF: computing electron number probability distribution functions in real space from molecular wave functions. Comput Phys Commun 178:621-634.
    • (2008) Comput Phys Commun , vol.178 , pp. 621-634
    • Francisco, E.1    Martin Pendas, A.2    Blanco, M.A.3
  • 26
    • 33847375652 scopus 로고    scopus 로고
    • An electron number distribution view of chemical bonds in real space
    • Martin Pendas A, Francisco E, Blanco MA (2007) An electron number distribution view of chemical bonds in real space. Phys Chem Chem Phys 9:1087-1092.
    • (2007) Phys Chem Chem Phys , vol.9 , pp. 1087-1092
    • Martin Pendas, A.1    Francisco, E.2    Blanco, M.A.3
  • 27
    • 35248868422 scopus 로고    scopus 로고
    • Spin-resolved electron number distribution functions: How spins couple in real space
    • Martin Pendas A, Francisco E, Blanco MA (2007) Spin-resolved electron number distribution functions: how spins couple in real space. J Chem Phys 127:144103.
    • (2007) J Chem Phys , vol.127 , pp. 103-144
    • Martin Pendas, A.1    Francisco, E.2    Blanco, M.A.3
  • 28
    • 0031070020 scopus 로고    scopus 로고
    • Investigation of some properties of multicenter bond indices
    • Ponec R, Mayer I (1997) Investigation of some properties of multicenter bond indices. J Phys Chem A 101:1738-1741.
    • (1997) J Phys Chem A , vol.101 , pp. 1738-1741
    • Ponec, R.1    Mayer, I.2
  • 30
    • 0034614542 scopus 로고    scopus 로고
    • Ab initio theoretical study of three-centre bonding on the basis of bond index
    • Sannigrahi AB, Kar T (2000) Ab initio theoretical study of three-centre bonding on the basis of bond index. J Mol Struct Theochem 496:1-17.
    • (2000) J Mol Struct Theochem , vol.496 , pp. 1-17
    • Sannigrahi, A.B.1    Kar, T.2
  • 31
    • 37549006850 scopus 로고
    • Application of the pople-santry-segal cndo method to the cyclopropyl- carbinyl and cyclobutyl cation and to bicyclobutane
    • Wiberg KB (1968) Application of the pople-santry-segal cndo method to the cyclopropyl- carbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedron 24:1083-1096.
    • (1968) Tetrahedron , vol.24 , pp. 1083-1096
    • Wiberg, K.B.1
  • 35
    • 33751158301 scopus 로고
    • Multicenter bond index: Grassmann algebra and n-order density functional
    • Mundim KC, Giambiagi M, de Giambiagi MS (1994) Multicenter bond index: Grassmann algebra and n-order density functional. J Phys Chem 98:6118-6119.
    • (1994) J Phys Chem , vol.98 , pp. 6118-6119
    • Mundim, K.C.1    Giambiagi, M.2    De Giambiagi, M.S.3
  • 36
    • 0003427920 scopus 로고    scopus 로고
    • Many-electron densities and reduced density matrices
    • Kluwer Academic, New York
    • Ziesche P (2000) Many-electron densities and reduced density matrices, chapter 3. Kluwer Academic, New York, p 33.
    • (2000) Chapter , vol.3 , pp. 33
    • Ziesche, P.1
  • 37
    • 85032528135 scopus 로고
    • Density-functional theory of atoms and molecules. Oxford University Press
    • Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, New York.
    • (1989) New York
    • Parr, R.G.1    Yang, W.2
  • 38
    • 33846083401 scopus 로고    scopus 로고
    • Binding energies of first row diatomics in the light of the interacting quantum atoms approach
    • Martin Pendas A, Francisco E, Blanco MA (2006) Binding energies of first row diatomics in the light of the interacting quantum atoms approach. J Phys Chem A 110:12864-12869.
    • (2006) J Phys Chem A , vol.110 , pp. 12864-12869
    • Martin Pendas, A.1    Francisco, E.2    Blanco, M.A.3
  • 40
    • 84884339763 scopus 로고    scopus 로고
    • The quantum theory of atoms in molecules
    • chapter 5. Wiley- VCH/GmbH & Co
    • Rafat M, Popelier PLA (2007) The quantum theory of atoms in molecules, chapter 5. Wiley- VCH/GmbH & Co. KGaA, pp 121-140.
    • (2007) Kgaa , pp. 121-140
    • Rafat, M.1    Popelier, P.2
  • 44
    • 33845890282 scopus 로고    scopus 로고
    • Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes
    • Ponec R, Cooper DL (2007) 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 135:31-42.
    • (2007) Faraday Discuss , vol.135 , pp. 31-42
    • Ponec, R.1    Cooper, D.L.2
  • 45
    • 36749116108 scopus 로고
    • Do electrostatic interactions predict structures of Van der Waals molecules?
    • Buckingham AD, Fowler PW (1983) Do electrostatic interactions predict structures of Van der Waals molecules? J Chem Phys 79:6426-6428.
    • (1983) J Chem Phys , vol.79 , pp. 6426-6428
    • Buckingham, A.D.1    Fowler, P.W.2
  • 46
    • 0009230015 scopus 로고
    • Stabilization energies of weak hydrogen bonded molecular complexes. Comparison of simple models
    • Castiglioni C, Gussoni M, Zerbi G (1984) Stabilization energies of weak hydrogen bonded molecular complexes. Comparison of simple models. J Chem Phys 80:3916-3918.
    • (1984) J Chem Phys , vol.80 , pp. 3916-3918
    • Castiglioni, C.1    Gussoni, M.2    Zerbi, G.3
  • 47
    • 0041746814 scopus 로고
    • Electrostatic interaction potentials in molecular force fields
    • Dykstra CE (1993) Electrostatic interaction potentials in molecular force fields. Chem Rev 93:2339-2353.
    • (1993) Chem Rev , vol.93 , pp. 2339-2353
    • Dykstra, C.E.1
  • 48
    • 33847088980 scopus 로고
    • A general analysis of noncovalent intermolecular interactions
    • Kollman P (1977) A general analysis of noncovalent intermolecular interactions. J Am Chem Soc 99:4875-4894.
    • (1977) J am Chem Soc , vol.99 , pp. 4875-4894
    • Kollman, P.1
  • 49
    • 0001659759 scopus 로고
    • The validity of electrostatic predictions of the shapes of Van der Waals dimers
    • Rendell APL, Bacskay GB, Hush NS (1985) The validity of electrostatic predictions of the shapes of Van der Waals dimers. Chem Phys Lett 117:400-408.
    • (1985) Chem Phys Lett , vol.117 , pp. 400-408
    • Rendell, A.1    Bacskay, G.B.2    Hush, N.S.3
  • 50
    • 0001485315 scopus 로고
    • A simple quantitative model of hydrogen bonding
    • Spackman MA (1986) A simple quantitative model of hydrogen bonding. J Chem Phys 85:6587-6601.
    • (1986) J Chem Phys , vol.85 , pp. 6587-6601
    • Spackman, M.A.1
  • 51
    • 0000740053 scopus 로고
    • The shared-electron chemical bond
    • Pauling L (1928) The shared-electron chemical bond. Proc Natl Acad Sci USA 14:359-362.
    • (1928) Proc Natl Acad Sci USA , vol.14 , pp. 359-362
    • Pauling, L.1
  • 53
    • 0034722991 scopus 로고    scopus 로고
    • The chemical nature of hydrogen bonding in proteins via NMR: J-couplings, chemical shifts, and aim theory
    • Arnold WD, Oldfield E (2000) The chemical nature of hydrogen bonding in proteins via NMR: J-couplings, chemical shifts, and aim theory. J Am Chem Soc 122:12835-12841.
    • (2000) J am Chem Soc , vol.122 , pp. 12835-12841
    • Arnold, W.D.1    Oldfield, E.2
  • 55
    • 0034608960 scopus 로고    scopus 로고
    • Frequency shifts in the hydrogen-bonded oh stretch in halide- water clusters. The importance of charge transfer
    • Thompson WH, Hynes JT (2000) Frequency shifts in the hydrogen-bonded oh stretch in halide- water clusters. The importance of charge transfer. J Am Chem Soc 122:6278-6286.
    • (2000) J am Chem Soc , vol.122 , pp. 6278-6286
    • Thompson, W.H.1    Hynes, J.T.2
  • 56
    • 0001569434 scopus 로고    scopus 로고
    • Systematic theoretical study of structures and bondings of the charge-transfer complexes of ammonia with HX, XY, and X2 (X and Y are halogens)
    • Zhang Y, Zhao GY, You XZ (1997) Systematic theoretical study of structures and bondings of the charge-transfer complexes of ammonia with HX, XY, and X2 (X and Y are halogens). J Phys Chem A 101:2879-2885.
    • (1997) J Phys Chem A , vol.101 , pp. 2879-2885
    • Zhang, Y.1    Zhao, G.Y.2    You, X.Z.3
  • 57
    • 33750999581 scopus 로고    scopus 로고
    • The nature of the hydrogen bond: A synthesis from the interacting quantum atoms picture
    • Martin Pendas A, Blanco MA, Francisco E (2006) The nature of the hydrogen bond: a synthesis from the interacting quantum atoms picture. J Chem Phys 125:184112.
    • (2006) J Chem Phys , vol.125 , pp. 112-184
    • Martin Pendas, A.1    Blanco, M.A.2    Francisco, E.3
  • 58
    • 33847088301 scopus 로고
    • The origin of hydrogen bonding. An energy decomposition study
    • Umeyama H, Morokuma K (1977) The origin of hydrogen bonding. An energy decomposition study. J Am Chem Soc 99:1316-1332.
    • (1977) J am Chem Soc , vol.99 , pp. 1316-1332
    • Umeyama, H.1    Morokuma, K.2
  • 59
    • 58449092560 scopus 로고    scopus 로고
    • Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective
    • Martin Pendas A, Blanco MA, Francisco E (2009) Steric repulsions, rotation barriers, and stereoelectronic effects: a real space perspective. J Comput Chem 30:98.
    • (2009) J Comput Chem , vol.30 , pp. 98
    • Martin Pendas, A.1    Blanco, M.A.2    Francisco, E.3
  • 60
    • 0001312393 scopus 로고
    • Perturbation theory approach to intermolecular potential energy surfaces of Van der Waals complexes
    • Jeziorski B, Moszynski R, Szalewicz K (1994) Perturbation theory approach to intermolecular potential energy surfaces of Van der Waals complexes. Chem Rev 94:1887-1930.
    • (1994) Chem Rev , vol.94 , pp. 1887-1930
    • Jeziorski, B.1    Moszynski, R.2    Szalewicz, K.3
  • 61
    • 33845561299 scopus 로고
    • Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as.Sigma. Donors and.Pi. Acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method
    • Ziegler T, Rauk A (1979) Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as.sigma. donors and.pi. acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method. Inorg Chem 18:1755-1759.
    • (1979) Inorg Chem , vol.18 , pp. 1755-1759
    • Ziegler, T.1    Rauk, A.2
  • 62
    • 33845560210 scopus 로고
    • A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method
    • Ziegler T, Rauk A (1979) A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method. Inorg Chem 18:1558-1565.
    • (1979) Inorg Chem , vol.18 , pp. 1558-1565
    • Ziegler, T.1    Rauk, A.2
  • 63
    • 1342283608 scopus 로고    scopus 로고
    • A measure of electron localizability
    • Kohout M (2004) A measure of electron localizability. Int J Quantum Chem 97:651-658.
    • (2004) Int J Quantum Chem , vol.97 , pp. 651-658
    • Kohout, M.1
  • 64
    • 0000809240 scopus 로고
    • Interpretation of the Fermi hole curvature
    • Dobson JF (1991) Interpretation of the Fermi hole curvature. J Chem Phys 94:4328-4332.
    • (1991) J Chem Phys , vol.94 , pp. 4328-4332
    • Dobson, J.F.1
  • 65
    • 0030773972 scopus 로고    scopus 로고
    • Die Elektronenlokalierungsfunktion ELF. ELF: The electron localization function
    • Savin A, Nesper R, Wengert S, Fassler TF (1997) Die Elektronenlokalierungsfunktion ELF. ELF: the electron localization function. Angew Chem Int Ed Engl 36:1808-1832.
    • (1997) Angew Chem Int Ed Engl , vol.36 , pp. 1808-1832
    • Savin, A.1    Nesper, R.2    Wengert, S.3    Fassler, T.F.4
  • 66
    • 0016267973 scopus 로고
    • Roothaan-Hartree-Fock atomic wavefunctions: Basis functions and their coefficients for ground and certain excited states of neutral and ionized atoms, Z < 54
    • Clementi E, Roetti C (1974) Roothaan-Hartree-Fock atomic wavefunctions: basis functions and their coefficients for ground and certain excited states of neutral and ionized atoms, Z < 54. At Data Nucl Data Tables 14:177-478.
    • (1974) At Data Nucl Data Tables , vol.14 , pp. 177-478
    • Clementi, E.1    Roetti, C.2
  • 67
    • 43349089108 scopus 로고    scopus 로고
    • Electron localizability indicator for correlated wave- functions. III: Singlet and triplet pairs
    • Kohout M, Wagner FR, Grin Y (2008) Electron localizability indicator for correlated wave- functions. III: singlet and triplet pairs. Theor Chem Acc 119:413-420.
    • (2008) Theor Chem Acc , vol.119 , pp. 413-420
    • Kohout, M.1    Wagner, F.R.2    Grin, Y.3
  • 68
    • 0000125122 scopus 로고
    • Fluctuation and correlation of electrons in molecular systems
    • Bader RFW, Stephens ME (1974) Fluctuation and correlation of electrons in molecular systems. Chem Phys Lett 25:445-449.
    • (1974) Chem Phys Lett , vol.25 , pp. 445-449
    • Bader, R.1    Stephens, M.E.2
  • 69
    • 33847801737 scopus 로고
    • Spatial localization of the electronic pair and number distributions in molecules
    • Bader RFW, Stephens ME (1975) Spatial localization of the electronic pair and number distributions in molecules. J A Chem Soc 97:7391-7399.
    • (1975) J a Chem Soc , vol.97 , pp. 7391-7399
    • Bader, R.1    Stephens, M.E.2
  • 70
    • 84980086883 scopus 로고
    • On the eigenfunctions of many-particle systems in quantum mechanics
    • Kato T (1957) On the eigenfunctions of many-particle systems in quantum mechanics. Commun Pure Appl Math 10:151-177.
    • (1957) Commun Pure Appl Math , vol.10 , pp. 151-177
    • Kato, T.1
  • 71
    • 0007989973 scopus 로고
    • Cusp conditions for natural functions
    • Smith VH Jr (1971) Cusp conditions for natural functions. Chem Phys Lett 9:365-371.
    • (1971) Chem Phys Lett , vol.9 , pp. 365-371
    • Smith, V.H.1
  • 72
    • 54849415708 scopus 로고    scopus 로고
    • Direct space decomposition of ELI-D: Interplay of charge density and pair-volume function for different bonding situations
    • Wagner FR, Kohout M, Grin Y (2008) Direct space decomposition of ELI-D: interplay of charge density and pair-volume function for different bonding situations. J Phys Chem A 112:9814-9828.
    • (2008) J Phys Chem A , vol.112 , pp. 9814-9828
    • Wagner, F.R.1    Kohout, M.2    Grin, Y.3
  • 73
    • 24544432103 scopus 로고
    • Quantum theory of many-particle systems. I: Physical interpretations by means of density matrices, natural spin-orbitals, and convergence problems in the method of configurational interaction
    • Lowdin PO (1955) Quantum theory of many-particle systems. I: physical interpretations by means of density matrices, natural spin-orbitals, and convergence problems in the method of configurational interaction. Phys Rev 97:1474-1489.
    • (1955) Phys Rev , vol.97 , pp. 1474-1489
    • Lowdin, P.O.1
  • 74
    • 11944253042 scopus 로고    scopus 로고
    • Electron localizability indicator for correlated wavefunctions. I: Parallel-spin pairs
    • Kohout M, Pernal K, Wagner FR, Grin Y (2004) Electron localizability indicator for correlated wavefunctions. I: parallel-spin pairs. Theor Chem Acc 112:453-459.
    • (2004) Theor Chem Acc , vol.112 , pp. 453-459
    • Kohout, M.1    Pernal, K.2    Wagner, F.R.3    Grin, Y.4
  • 75
    • 34547230606 scopus 로고    scopus 로고
    • Charge decomposition analysis of the electron localizability indicator: A bridge between the orbital and direct space representation of the chemical bond
    • Wagner FR, Bezugly V, Kohout M, Grin Y (2007) Charge decomposition analysis of the electron localizability indicator: a bridge between the orbital and direct space representation of the chemical bond. Chem Eur J 13:5724-5741.
    • (2007) Chem Eur J , vol.13 , pp. 5724-5741
    • Wagner, F.R.1    Bezugly, V.2    Kohout, M.3    Grin, Y.4
  • 76
    • 0344288801 scopus 로고    scopus 로고
    • Atomic shell structure and electron numbers
    • Kohout M, Savin A (1996) Atomic shell structure and electron numbers. Int J Quantum Chem 60:875-882.
    • (1996) Int J Quantum Chem , vol.60 , pp. 875-882
    • Kohout, M.1    Savin, A.2
  • 78
    • 0038680328 scopus 로고    scopus 로고
    • The spin-pair compositions as local indicators of the nature of the bonding
    • Silvi B (2003) The spin-pair compositions as local indicators of the nature of the bonding. J Phys Chem A 107:3081-3085.
    • (2003) J Phys Chem A , vol.107 , pp. 3081-3085
    • Silvi, B.1
  • 79
    • 20844442790 scopus 로고    scopus 로고
    • Electron localizability indicator for correlated wavefunctions. II: Antiparallel-spin pairs
    • Kohout M, Pernal K, Wagner FR, Grin Y (2005) Electron localizability indicator for correlated wavefunctions. II: antiparallel-spin pairs. Theor Chem Acc 113:287-293.
    • (2005) Theor Chem Acc , vol.113 , pp. 287-293
    • Kohout, M.1    Pernal, K.2    Wagner, F.R.3    Grin, Y.4
  • 80
    • 84941377338 scopus 로고
    • Uber die Symmetrie-Eigenschaften der reduzierten Dichtematrizen
    • Kutzelnigg W (1963) Uber die Symmetrie-Eigenschaften der reduzierten Dichtematrizen. Z Naturforschg 18a:1058-1064.
    • (1963) Z Naturforschg , vol.18a , pp. 1058-1064
    • Kutzelnigg, W.1
  • 81
    • 0037155391 scopus 로고    scopus 로고
    • Irreducible Brillouin conditions and contracted Schrodinger equations for n-electron systems. II: Spin-free formulation
    • Kutzelnigg W, Mukherjee D (2002) Irreducible Brillouin conditions and contracted Schrodinger equations for n-electron systems. II: spin-free formulation. J Chem Phys 116:4787-4801.
    • (2002) J Chem Phys , vol.116 , pp. 4787-4801
    • Kutzelnigg, W.1    Mukherjee, D.2
  • 82
    • 0012965773 scopus 로고    scopus 로고
    • Pair populations and effective valencies from ab initio SCF and spin-coupled wavefunctions
    • Cooper DL, Ponec R, Thorsteinssohn T, Raos G (1996) Pair populations and effective valencies from ab initio SCF and spin-coupled wavefunctions. Int J Quantum Chem 57:501-518.
    • (1996) Int J Quantum Chem , vol.57 , pp. 501-518
    • Cooper, D.L.1    Ponec, R.2    Thorsteinssohn, T.3    Raos, G.4
  • 86
    • 50149122589 scopus 로고    scopus 로고
    • Electron localizability for hexagonal element structures
    • Baranov AI, Kohout M (2008) Electron localizability for hexagonal element structures. J Comput Chem 29:2161-2171.
    • (2008) J Comput Chem , vol.29 , pp. 2161-2171
    • Baranov, A.I.1    Kohout, M.2
  • 87
    • 42649131361 scopus 로고    scopus 로고
    • Electron localizability indicators ELI and ELIA: The case of highly correlated wavefunctions for the argon atom
    • Bezugly V, Wielgus P, Wagner FR, Kohout M, Grin Y (2008) Electron localizability indicators ELI and ELIA: the case of highly correlated wavefunctions for the argon atom. J Comput Chem 29:1198-1207.
    • (2008) J Comput Chem , vol.29 , pp. 1198-1207
    • Bezugly, V.1    Wielgus, P.2    Wagner, F.R.3    Kohout, M.4    Grin, Y.5
  • 88
    • 77956252155 scopus 로고    scopus 로고
    • Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2
    • Bezugly V, Wielgus P, Kohout M, Wagner FR (2010) Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2. J Comput Chem 31:2273-2285.
    • (2010) J Comput Chem , vol.31 , pp. 2273-2285
    • Bezugly, V.1    Wielgus, P.2    Kohout, M.3    Wagner, F.R.4
  • 89
    • 33646346609 scopus 로고    scopus 로고
    • Atomic shells from the electron localizability in momentum space
    • Kohout M, Wagner FR, Grin Y (2006) Atomic shells from the electron localizability in momentum space. Int J Quantum Chem 106:1499-1507.
    • (2006) Int J Quantum Chem , vol.106 , pp. 1499-1507
    • Kohout, M.1    Wagner, F.R.2    Grin, Y.3
  • 90
    • 33845876266 scopus 로고    scopus 로고
    • Bonding indicators from electron pair density functionals
    • Kohout M (2007) Bonding indicators from electron pair density functionals. Faraday Discuss 135:43-54.
    • (2007) Faraday Discuss , vol.135 , pp. 43-54
    • Kohout, M.1
  • 91
    • 0003007133 scopus 로고
    • Evaluation of momentum distributions and compton profiles for atomic and molecular systems
    • Kaijser P, Smith VH Jr (1977) Evaluation of momentum distributions and compton profiles for atomic and molecular systems. Adv Quantum Chem 10:37-76.
    • (1977) Adv Quantum Chem , vol.10 , pp. 37-76
    • Kaijser, P.1    Smith, V.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.