Critical thoughts on computing atom condensed Fukui functions

Journal of Chemical Physics

Volumn 127, Issue 3, 2007, Pages

  Bultinck, Patrick ^a   Fias, Stijn ^a   Van Alsenoy, Christian ^b   Ayers, Paul W ^c   Carbó Dorca, Ramon ^a,d  

^a GHENT UNIVERSITY   (Belgium)

^b UNIVERSITY OF ANTWERP   (Belgium)

^c MCMASTER UNIVERSITY   (Canada)

^d UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS;

FUKUI FUNCTIONS; MULLIKEN APPROACH;

ATOMIC PHYSICS;

EID: 34547161842     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2749518     Document Type: Article

References (104)

1. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
2. P. W. Ayers and W. Yang, in Density Functional Theory, edited by, P. Bultinck, H. de Winter, W. Langenaeker, and, J. P. Tollenaere, (Dekker, New York, 2003), pp. 571-616.
3. P. Geerlings, F. De Proft, and W. Langenaeker, Chem. Rev. (Washington, D.C.) 103, 1793 (2003).
4. H. Chermette, J. Comput. Chem. 20, 129 (1999).
5. P. W. Ayers, J. S. M. Anderson, and L. J. Bartolotti, Int. J. Quantum Chem. 101, 520 (2005).
6. R. G. Parr and W. T. Yang, Annu. Rev. Phys. Chem. 46, 701 (1995).
7. R. T. Sanderson, Chemical Bonds and Bond Energy, 2nd ed. (Academic, New York, 1976).
8. R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, J. Chem. Phys. 68, 3801 (1978).
9. R. G. Parr and L. J. Bartolotti, J. Am. Chem. Soc. 104, 3801 (1982).
10. R. T. Sanderson, Science 114, 670 (1951).
11. R. T. Sanderson, Polar Covalence (Academic, New York, 1983).
12. J. Gasteiger and M. Marsili, Tetrahedron 36, 3219 (1980).
13. A. K. Rapṕ and W. A. Goddard III, J. Phys. Chem. 95, 3358 (1991).
14. Z.-Z. Yang and C.-S. Wang, J. Phys. Chem. A 101, 6315 (1997).
15. D. M. York and W. Yang, J. Chem. Phys. 104, 159 (1996).
16. P. Itzkowitz and M. L. Berkowitz, J. Phys. Chem. A 101, 5687 (1997).
17. W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc. 108, 4315 (1986).
18. R. G. Pearson, Science 151, 172 (1966).
19. R. G. Pearson, J. Am. Chem. Soc. 85, 3533 (1963).
20. P. K. Chattaraj, H. Lee, and R. G. Parr, J. Am. Chem. Soc. 113, 1855 (1991).
21. P. W. Ayers, Faraday Discuss. 135, 161 (2007).
22. P. W. Ayers, R. G. Parr, and R. G. Pearson, J. Chem. Phys. 124, 194107 (2006).
23. P. W. Ayers, J. Chem. Phys. 122, 141102 (2005).
24. P. K. Chattaraj and P. W. Ayers, J. Chem. Phys. 123, 086101 (2005).
25. P. K. Chattaraj, U. Sarkar, and D. R. Roy, Chem. Rev. (Washington, D.C.) 106, 2065 (2006).
26. R. G. Pearson, J. Chem. Educ. 64, 561 (1987).
27. R. G. Pearson, J. Chem. Educ. 76, 267 (1999).
28. R. G. Parr and P. K. Chattaraj, J. Am. Chem. Soc. 113, 1854 (1991).
29. P. W. Ayers and R. G. Parr, J. Am. Chem. Soc. 122, 2010 (2000).
30. M. Torrent-Sucarrat, J. M. Luis, M. Duran, and M. Sola, J. Chem. Phys. 120, 10914 (2004).
31. M. Torrent-Sucarrat, J. M. Luis, M. Duran, and M. Sola, J. Chem. Phys. 117, 10561 (2002).
32. M. Torrent-Sucarrat, J. M. Luis, M. Duran, and M. Sola, J. Am. Chem. Soc. 123, 7951 (2001).
33. R. G. Parr and W. Yang, J. Am. Chem. Soc. 106, 4049 (1984).
34. W. Yang, R. G. Parr, and R. Pucci, J. Chem. Phys. 81, 2862 (1984).
35. P. W. Ayers and M. Levy, Theor. Chem. Acc. 103, 353 (2000).
36. K. Fukui, Science 218, 747 (1987).
37. M. H. Cohen and M. V. Ganduglia-Pirovano, J. Chem. Phys. 101, 8988 (1994).
38. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. 49, 1691 (1982).
39. R. Balawender and L. Komorowksi, J. Chem. Phys. 109, 5203 (1998).
40. W. Yang, Y. Zhang, and P. W. Ayers, Phys. Rev. Lett. 84, 5172 (2000).
41. P. W. Ayers, J. Math. Chem. (published online).
42. H. Chermette, P. Boulet, and S. Portmann, in Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of Robert G. Parr, edited by, K. D. Sen, (World Scientific, Singapore, 2002).
43. P. W. Ayers, F. De Proft, A. Borgoo, and P. Geerlings, J. Chem. Phys. 126, 224107 (2007).
44. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Clarendon, Oxford, 1990).
45. R. F. W. Bader, Y. Tal, S. G. Anderson, and T. T. Nguyendang, Isr. J. Chem. 19, 8 (1980).
46. P. Popelier, Atoms In Molecules: An Introduction (Prentice-Hall, Harlow, 2000).
47. P. W. Ayers, Theor. Chem. Acc. 115, 370 (2006).
48. R. G. Parr, P. W. Ayers, and R. F. Nalewajski, J. Phys. Chem. A 109, 3957 (2005).
49. C. F. Matta and R. F. W. Bader, J. Phys. Chem. A 110, 6365 (2006).
50. W. Yang and W. J. Mortier, J. Am. Chem. Soc. 108, 5708 (1986).
51. P. Fuentealba, P. Perez, and R. Contreras, J. Chem. Phys. 113, 2544 (2000).
52. R. K. Roy, S. Pal, and K. Hirao, J. Chem. Phys. 110, 8236 (1999).
53. R. K. Roy, K. Hirao, and S. Pal, J. Chem. Phys. 113, 1372 (2000).
54. P. Senet, J. Chem. Phys. 107, 2516 (1997).
55. A. Michalak, F. De Proft, P. Geerlings, and R. F. Nalewajski, J. Phys. Chem. A 103, 762 (1999).
56. P. W. Ayers, Theor. Chem. Acc. 106, 271 (2001).
57. L. J. Bartolotti and P. W. Ayers, J. Phys. Chem. A 109, 1146 (2005).
58. W. Langenaeker, K. Demel, and P. Geerlings, THEOCHEM 80, 329 (1991).
59. K. Flurchick and L. Bartolotti, J. Mol. Graphics 13, 10 (1995).
60. J. S. M. Anderson, J. Melin, and P. W. Ayers, J. Chem. Theory Comput. 3, 375 (2007).
61. J. Melin, P. W. Ayers, and J. V. Ortiz, J. Chem. Sci. 117, 387 (2005).
62. P. W. Ayers and J. Melin, Theor. Chem. Acc. 117, 371 (2007).
63. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
64. R. S. Mulliken, J. Chem. Phys. 23, 1841 (1955).
65. R. S. Mulliken, J. Chem. Phys. 23, 2338 (1955).
66. R. S. Mulliken, J. Chem. Phys. 23, 2343 (1955).
67. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977).
68. P. Bultinck, Faraday Discuss. 135, 244 (2007).
69. P. Bultinck, C. Van Alsenoy, P. W. Ayers, and R. Carbó-Dorca, J. Chem. Phys. 126, 144111 (2007).
70. F. Gilardoni, J. Weber, H. Chermette, and T. R. Ward, J. Phys. Chem. A 102, 3607 (1998).
71. R. Carbó-Dorca and P. Bultinck, J. Math. Chem. 36, 201 (2004).
72. R. Carbó-Dorca and P. Bultinck, J. Math. Chem. 36, 231 (2004).
73. R. R. Contreras, P. Fuentealba, M. Galván, and P. Ṕrez, Chem. Phys. Lett. 304, 405 (1999).
74. R. K. Roy, K. Hirao, S. Krishnamurty, and S. Pal, J. Chem. Phys. 115, 2901 (2001).
75. A. E. Clark and E. R. Davidson, Int. J. Quantum Chem. 93, 384 (2003).
76. R. Mosquera and M. Mandado (private communication).
77. F. A. Bulat, E. Chamorro, P. Fuentealba, and A. Toro-Labb́, J. Phys. Chem. A 108, 342 (2004).
78. J. Cioslowski, M. Martinov, and S. T. Mixon, J. Phys. Chem. 97, 10948 (1993).
79. P. W. Ayers, Theor. Chem. Acc. 115, 370 (2006).
80. R. F. Nalewajski and R. G. Parr, J. Phys. Chem. A 105, 7391 (2001).
81. R. F. Nalewajski, R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 97, 8879 (2000).
82. P. W. Ayers, J. Chem. Phys. 113, 10886 (2000).
83. R. F. Nalewajski, Adv. Quantum Chem. 43, 119 (2003).
84. E. R. Davidson and S. Chakravorty, Theor. Chim. Acta 83, 319 (1992).
85. P. W. Ayers, R. C. Morrison, and R. K. Roy, J. Chem. Phys. 116, 8731 (2002).
86. J. Olah, C. Van Alsenoy, and A. B. Sannigrahi, J. Phys. Chem. A 106, 3885 (2002).
87. F. De Proft, C. Van Alsenoy, A. Peeters, W. Langenaeker, and P. Geerlings, J. Comput. Chem. 23, 1198 (2002).
88. C. Morell, A. Grand, and A. Toro-Labbe, Chem. Phys. Lett. 425, 342 (2006).
89. C. Morell, A. Grand, and A. Toro-Labbe, J. Phys. Chem. A 109, 205 (2005).
90. P. Bultinck, W. Langenaeker, P. Lahorte, P. F. De Proft, P. Geerlings, M. Waroquier, and J. P. Tollenaere, J. Phys. Chem. A 106, 7887 (2002).
91. P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, C. Van Alsenoy, and J. P. Tollenaere, J. Phys. Chem. A 106, 7895 (2002).
92. P. Bultinck, R. Vanholme, P. Popelier, F. De Proft, and P. Geerlings, J. Phys. Chem. A 108, 10359 (2004).
93. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Rev. B.05, Gaussian, Inc., Wallingford, CT, 2004.
94. B. Rousseau, A. Peeters, and C. Van Alsenoy, Chem. Phys. Lett. 324, 189 (2000).
95. B. Roos, C. Salez, A. Veillard, and E. Clementi, ATOMSCF IBM Technical Report RJ 518, IBM Research Laboratory, San Jose, CA, 1968.
96. F. W. Biegler Konig, R. F. W. Bader, and T. Tang, J. Comput. Chem. 13, 317 (1982).
97. S. Arulmozhiraja and P. Kolandaival, Mol. Phys. 90, 55 (1997).
98. P. Thanikaivelan, J. Padmanabhan, V. Subramanian, and T. Ramasami, Theor. Chem. Acc. 107, 326 (2002).
99. P. Bultinck and R. Carbó-Dorca, J. Math. Chem. 34, 67 (2003).
100. P. Bultinck, R. Carbó-Dorca, and W. Langenaeker, J. Chem. Phys. 118, 4349 (2003).
101. P. Senet and M. Yang, J. Chem. Sci. 117, 411 (2005).
102. P. W. Ayers, Phys. Chem. Chem. Phys. 8, 3387 (2006).
103. K. S. Min, A. G. DiPasquale, J. A. Golen, A. L. Rheingold, and J. S. Miller, J. Am. Chem. Soc. 129, 2360 (2007).
104. N. Otero, M. Mandado, and R. Mosquera, J. Chem. Phys. 126, 234108 (2007).