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Volumn 102, Issue 20, 1998, Pages 3607-3613

Reactivity indices in density functional theory: A new evaluation of the condensed Fukui function by numerical integration

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EID: 0000952472     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980521x     Document Type: Article
Times cited : (57)

References (88)
  • 1
    • 10644250257 scopus 로고
    • Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864. Kohn, W.; Sham, L. Phys. Rev. 1965, 140, 1133. Levy, M. Proc. Natl. Acad. Sci. U.S.A. 1979, 76, 6062. Levy, M. Phys. Rev. B 1982, 26, 1200.
    • (1964) Phys. Rev. B , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 2
    • 0042113153 scopus 로고
    • Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864. Kohn, W.; Sham, L. Phys. Rev. 1965, 140, 1133. Levy, M. Proc. Natl. Acad. Sci. U.S.A. 1979, 76, 6062. Levy, M. Phys. Rev. B 1982, 26, 1200.
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.2
  • 3
    • 0018605084 scopus 로고
    • Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864. Kohn, W.; Sham, L. Phys. Rev. 1965, 140, 1133. Levy, M. Proc. Natl. Acad. Sci. U.S.A. 1979, 76, 6062. Levy, M. Phys. Rev. B 1982, 26, 1200.
    • (1979) Proc. Natl. Acad. Sci. U.S.A. , vol.76 , pp. 6062
    • Levy, M.1
  • 4
    • 10044230569 scopus 로고
    • Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864. Kohn, W.; Sham, L. Phys. Rev. 1965, 140, 1133. Levy, M. Proc. Natl. Acad. Sci. U.S.A. 1979, 76, 6062. Levy, M. Phys. Rev. B 1982, 26, 1200.
    • (1982) Phys. Rev. B , vol.26 , pp. 1200
    • Levy, M.1
  • 7
    • 0002140356 scopus 로고
    • Springer-Verlag: Berlin
    • Gasquez, J. L. Structure and Bonding; Springer-Verlag: Berlin, 1993; Vol. 80, p 28.
    • (1993) Structure and Bonding , vol.80 , pp. 28
    • Gasquez, J.L.1
  • 22
    • 85034283017 scopus 로고    scopus 로고
    • Deleted in proof
    • Deleted in proof.
  • 28
    • 84990699580 scopus 로고
    • NUMOL: Becke, A. D. Int. J. Quantum Chem. 1989, S23, 599. Becke, A. D.; Dikson, R. M. J. Chem. Phys. 1990, 92, 3610. CADPAC 6.0: The Cambridge Analytic Derivatives Package, Cambridge, U.K. Amos, R. D.; Alberts, I. L.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayshi, R.; Laming, G. J.; Lee, A. M.; Maslen P. E.; Murray, C. W.; Palmieri, P.; Rice, J. E.; Simandiras, E. D.; Stone, A. J.; Su, M.-D.; Tozer, D. J. TURBOMOLE: Ahlrich, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Chem. Phys. Lett. 1989, 162, 165. DGAUSS: Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
    • (1989) Int. J. Quantum Chem. , vol.S23 , pp. 599
    • Becke, A.D.1
  • 29
    • 36549099234 scopus 로고
    • NUMOL: Becke, A. D. Int. J. Quantum Chem. 1989, S23, 599. Becke, A. D.; Dikson, R. M. J. Chem. Phys. 1990, 92, 3610. CADPAC 6.0: The Cambridge Analytic Derivatives Package, Cambridge, U.K. Amos, R. D.; Alberts, I. L.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayshi, R.; Laming, G. J.; Lee, A. M.; Maslen P. E.; Murray, C. W.; Palmieri, P.; Rice, J. E.; Simandiras, E. D.; Stone, A. J.; Su, M.-D.; Tozer, D. J. TURBOMOLE: Ahlrich, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Chem. Phys. Lett. 1989, 162, 165. DGAUSS: Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
    • (1990) J. Chem. Phys. , vol.92 , pp. 3610
    • Becke, A.D.1    Dikson, R.M.2
  • 31
    • 4243539377 scopus 로고
    • NUMOL: Becke, A. D. Int. J. Quantum Chem. 1989, S23, 599. Becke, A. D.; Dikson, R. M. J. Chem. Phys. 1990, 92, 3610. CADPAC 6.0: The Cambridge Analytic Derivatives Package, Cambridge, U.K. Amos, R. D.; Alberts, I. L.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayshi, R.; Laming, G. J.; Lee, A. M.; Maslen P. E.; Murray, C. W.; Palmieri, P.; Rice, J. E.; Simandiras, E. D.; Stone, A. J.; Su, M.-D.; Tozer, D. J. TURBOMOLE: Ahlrich, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Chem. Phys. Lett. 1989, 162, 165. DGAUSS: Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
    • (1989) Chem. Phys. Lett. , vol.162 , pp. 165
    • Ahlrich, R.1    Bar, M.2    Haser, M.3    Horn, H.4    Kolmel, C.5
  • 32
    • 3342922190 scopus 로고
    • NUMOL: Becke, A. D. Int. J. Quantum Chem. 1989, S23, 599. Becke, A. D.; Dikson, R. M. J. Chem. Phys. 1990, 92, 3610. CADPAC 6.0: The Cambridge Analytic Derivatives Package, Cambridge, U.K. Amos, R. D.; Alberts, I. L.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayshi, R.; Laming, G. J.; Lee, A. M.; Maslen P. E.; Murray, C. W.; Palmieri, P.; Rice, J. E.; Simandiras, E. D.; Stone, A. J.; Su, M.-D.; Tozer, D. J. TURBOMOLE: Ahlrich, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Chem. Phys. Lett. 1989, 162, 165. DGAUSS: Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
    • (1992) J. Chem. Phys. , vol.96 , pp. 1280
    • Andzelm, J.1    Wimmer, E.2
  • 34
    • 85034286812 scopus 로고
    • Thesis, Université de Montréal
    • Salahub, D. R.; Fournier, R.; Mlynarski, P.; Papai, I.; St. Amant, A.; Ushio, J. In Density Functional Methods in Chemistry; Labanowski, K., Andzelm, J., Eds.; Springer: New York, 1991; p 77. St. Amant, A. Thesis, Université de Montréal, 1992.
    • (1992)
    • St. Amant, A.1
  • 38
    • 33845279880 scopus 로고
    • Pearson, R. G. Inorg. Chem. 1988, 27, 734. Parr, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
    • (1988) Inorg. Chem. , vol.27 , pp. 734
    • Pearson, R.G.1
  • 39
    • 0347291894 scopus 로고
    • Pearson, R. G. Inorg. Chem. 1988, 27, 734. Parr, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 7512
    • Parr, R.G.1
  • 46
    • 0003019962 scopus 로고
    • Numerical Grid Methods and Their Applications to Schroedinger's Equations
    • Cerjan, C., Ed.; Kluwer: Dordecht, The Netherlands
    • Daul, C. A.; Goursot, A.; Salahub, D. R. Numerical Grid Methods and Their Applications to Schroedinger's Equations. In Proceedings of NATO ARW; Cerjan, C., Ed.; Kluwer: Dordecht, The Netherlands, 1993; p 153.
    • (1993) Proceedings of NATO ARW , pp. 153
    • Daul, C.A.1    Goursot, A.2    Salahub, D.R.3
  • 48
    • 0002632270 scopus 로고
    • Lebedev, V. I. Zh. Vychisl. Mat. Mat. Fiz. 1975, 15, 48; 1976, 16, 293. Lebedev, V. I. Theory of Cubature of Formulas and Numerical Mathematics. In Proc. Conf. Diff. Eqn. Numer. Math., Novosibirsk, 1978; Sobolev, S. L., Ed.; Nauka: Novosibivsk, 1980; pp 110-114. Stroud, A. H. Approximate Calculations of Multiple Integrals; Prentice-Hall: Englewood Cliffs, NJ, 1991.
    • (1975) Zh. Vychisl. Mat. Mat. Fiz. , vol.15 , pp. 48
    • Lebedev, V.I.1
  • 49
    • 0001638564 scopus 로고
    • Lebedev, V. I. Zh. Vychisl. Mat. Mat. Fiz. 1975, 15, 48; 1976, 16, 293. Lebedev, V. I. Theory of Cubature of Formulas and Numerical Mathematics. In Proc. Conf. Diff. Eqn. Numer. Math., Novosibirsk, 1978; Sobolev, S. L., Ed.; Nauka: Novosibivsk, 1980; pp 110-114. Stroud, A. H. Approximate Calculations of Multiple Integrals; Prentice-Hall: Englewood Cliffs, NJ, 1991.
    • (1976) Zh. Vychisl. Mat. Mat. Fiz. , vol.16 , pp. 293
  • 50
    • 3743098270 scopus 로고
    • Theory of Cubature of Formulas and Numerical Mathematics
    • Sobolev, S. L., Ed.; Nauka: Novosibivsk
    • Lebedev, V. I. Zh. Vychisl. Mat. Mat. Fiz. 1975, 15, 48; 1976, 16, 293. Lebedev, V. I. Theory of Cubature of Formulas and Numerical Mathematics. In Proc. Conf. Diff. Eqn. Numer. Math., Novosibirsk, 1978; Sobolev, S. L., Ed.; Nauka: Novosibivsk, 1980; pp 110-114. Stroud, A. H. Approximate Calculations of Multiple Integrals; Prentice-Hall: Englewood Cliffs, NJ, 1991.
    • (1980) Proc. Conf. Diff. Eqn. Numer. Math., Novosibirsk, 1978 , pp. 110-114
    • Lebedev, V.I.1
  • 51
    • 0003769405 scopus 로고
    • Prentice-Hall: Englewood Cliffs, NJ
    • Lebedev, V. I. Zh. Vychisl. Mat. Mat. Fiz. 1975, 15, 48; 1976, 16, 293. Lebedev, V. I. Theory of Cubature of Formulas and Numerical Mathematics. In Proc. Conf. Diff. Eqn. Numer. Math., Novosibirsk, 1978; Sobolev, S. L., Ed.; Nauka: Novosibivsk, 1980; pp 110-114. Stroud, A. H. Approximate Calculations of Multiple Integrals; Prentice-Hall: Englewood Cliffs, NJ, 1991.
    • (1991) Approximate Calculations of Multiple Integrals
    • Stroud, A.H.1
  • 54
    • 0003105868 scopus 로고
    • Slater, J. C. Adv. Quantum Chem. 1972, 6, 1. Johnson, K. H.; Smith, F. C. Chem. Phys. Lett. 1970, 7, 541.
    • (1972) Adv. Quantum Chem. , vol.6 , pp. 1
    • Slater, J.C.1
  • 56
    • 0011973733 scopus 로고
    • Becke, A. D. J. Chem. Phys. 1988, 88, 2457. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
    • (1988) J. Chem. Phys. , vol.88 , pp. 2457
    • Becke, A.D.1
  • 57
    • 4243553426 scopus 로고
    • Becke, A. D. J. Chem. Phys. 1988, 88, 2457. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 60
    • 5944261746 scopus 로고
    • Perdew, J. P. Phys. Rev. B 1986, 33, 8822; 1986, 34, 7046.
    • (1986) Phys. Rev. B , vol.34 , pp. 7046


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