Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface
We demonstrate that it is possible to obtain good potentials using high-dimensional model representations (HDMRs) fitted with neural networks (NNs) from data in 12 dimensions and 15 dimensions. The HD...
Next Article
Non-Markovian suppression of charge qubit decoherence in the quantum point contact measurement
A nonequilibrium theory describing the charge qubit dynamics measured by a quantum point contact is developed based on Schwinger–Keldysh's approach. Using the real-time diagrammatic technique, w...

Efficient evaluation of analytic Fukui functions

J. Chem. Phys. 129, 224105 (2008); doi:10.1063/1.3036926

Published 10 December 2008

You are not logged in to this journal. Log in

Roberto Flores-Moreno,1,2 Junia Melin,1 J. V. Ortiz,1 and Gabriel Merino2
1Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA
2Facultad de Química, Universidad de Guanajuato, Noria Alta s/n, 36050 Guanajuato, Mexico
An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the obvious advantages of analytic differentiation, the proposed method is efficient enough to be considered a practical alternative to the finite difference formulation used routinely. The reliability of the approximations used here is demonstrated and discussed. Problems found in other methods for prediction of electrophilic centers are corrected automatically when using the new method. ©2008 American Institute of Physics
History: Received 17 June 2008; accepted 4 November 2008; published 10 December 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/224105/1
BUY THIS ARTICLE   (US$28)
Download HTML Download Sectioned HTML Download PDF (177 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.15.eg
    Exchange-correlation functionals (in current density functional theory) (atoms and molecules)
  • 02.30.-f
    Function theory, analysis
  • YEAR: 2008

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (48)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. R. G. Parr and W. Yang, J. Am. Chem. Soc. 106, 4049 (1984).
  2. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
  3. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
  4. W. Kohn and L. J. Sham, Phys. Rev. 137, A1697 (1965).
  5. P. Geerlings, F. De Proft, and W. Langenaeker, Chem. Rev. (Washington, D.C.) 103, 1793 (2003).
  6. R. K. Roy, K. Hirao, S. Krishnamurty, and S. Pal, J. Chem. Phys. 115, 2901 (2001).
  7. P. Fuentealba and R. Contreras, in Reviews in Modern Quantum Chemistry. A Celebration of the Contributions of Robert G. Parr, edited by K. Sen (World Scientific, New Jersey, 2002).
  8. W. Yang and W. J. Mortier, J. Am. Chem. Soc. 108, 5708 (1986).
  9. P. Bultinck, S. Fias, C. Van Alsenoy, P. W. Ayers, and R. Carbó-Dorca, J. Chem. Phys. 127, 034102 (2007).
  10. R. G. Parr, P. W. Ayers, and R. F. Nalewajski, J. Phys. Chem. A 109, 3957 (2005).
  11. A. Michalak, F. De Proft, P. Geerlings, and R. F. Nalewajski, J. Phys. Chem. A 103, 762 (1999).
  12. P. Senet, J. Chem. Phys. 105, 6471 (1996).
  13. P. Senet, J. Chem. Phys. 107, 2516 (1997).
  14. J. Gerrat and I. M. Mills, J. Chem. Phys. 49, 1719 (1968).
  15. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Quantum Chem. Symp. 13, 225 (1979).
  16. R. Fournier, J. Chem. Phys. 92, 5422 (1990).
  17. S. P. Karna and M. Dupuis, J. Comput. Chem. 12, 487 (1991).
  18. A. Komornicki and G. Fitzgerald, J. Chem. Phys. 98, 1398 (1993).
  19. S. M. Colwell, C. W. Murray, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 210, 261 (1993).
  20. A. M. Lee and S. M. Colwell, J. Chem. Phys. 101, 9704 (1994).
  21. Y. Yamaguchi, Y. Osamura, J. D. Goddard, and H. F. Schaefer III, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press, New York, 1994).
  22. R. Balawender and P. Geerlings, J. Chem. Phys. 123, 124103 (2005).
  23. P. W. Ayers, F. De Proft, A. Borgo, and P. Geerlings, J. Chem. Phys. 126, 224107 (2007).
  24. J. Melin, P. W. Ayers, and J. V. Ortiz, J. Chem. Sci. 117, 387 (2005).
  25. P. W. Ayers and J. Melin, Theor. Chem. Acc.117, 371 (2007).
  26. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 4993 (1979).
  27. J. W. Mintmire and B. I. Dunlap, Phys. Rev. A 25, 88 (1982).
  28. A. M. Köster, J. U. Reveles, and J. M. del Campo, J. Chem. Phys. 121, 3417 (2004).
  29. R. Flores-Moreno, Ph.D. thesis, Cinvestav, 2006.
  30. R. Flores-Moreno and A. M. Köster, J. Chem. Phys. 128, 134105 (2008).
  31. R. McWeeny, Phys. Rev. 126, 1028 (1962).
  32. G. Diercksen and R. McWeeny, J. Chem. Phys. 44, 3554 (1966).
  33. R. McWeeny and G. Diercksen, J. Chem. Phys. 49, 4852 (1968).
  34. J. L. Dodds, R. McWeeny, W. T. Raynes, and J. P. Riley, Mol. Phys. 33, 611 (1977).
  35. R. McWeeny, Methods of Molecular Quantum Mechanics (Academic, London, 2001).
  36. A. M. Köster, P. Calaminici, Z. Gómez, and J. U. Reveles, in Reviews in Modern Quantum Chemistry. A Celebration of the Contributions of Robert G. Parr, edited by K. Sen (World Scientific, New Jersey, 2002).
  37. A. M. Köster, P. Calaminici, M. E. Casida, R. Flores-Moreno, G. Geudtner, A. Goursot, T. Heine, A. Ipatov, F. Janetzko, J. M. del Campo, S. Patchkovskii, J. U. Reveles, A. M. Vela, and D. R. Salahub, DEMON2K, The International deMon Developers Community, Mexico, 2007.
  38. A. M. Köster, J. Chem. Phys. 118, 9943 (2003).
  39. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
  40. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Phys. 70, 560 (1992).
  41. M. Krack and A. M. Köster, J. Chem. Phys. 108, 3226 (1998).
  42. A. M. Köster, R. Flores-Moreno, and J. U. Reveles, J. Chem. Phys. 121, 681 (2004).
  43. P. Calaminici, R. Flores-Moreno, and A. M. Köster, Comput. Let. 1, 164 (2005).
  44. P. Calaminici, F. Janetzko, A. M. Köster, R. Mejía-Olvera, and B. Zúniga-Gutiérrez, J. Chem. Phys. 126, 044108 (2007).
  45. J. C. Slater and J. H. Wood, Int. J. Quantum Chem., Symp.4, 3 (1971).
  46. J. C. Slater, Adv. Quantum Chem. 6, 1 (1972).
  47. J. F. Janak, Phys. Rev. B18, 7165 (1978).
  48. R. Flores-Moreno, V. G. Zakrzewski, and J. V. Ortiz, J. Chem. Phys. 127, 134106 (2007).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics