Voronoi Deformation Density (VDD) Charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD Methods for Charge Analysis

Journal of Computational Chemistry

Volumn 25, Issue 2, 2004, Pages 189-210

  Fonseca Guerra, Célia ^a   Handgraaf, Jan Willem ^a,b   Baerends, Evert Jan ^a   Bickelhaupt, F Matthias ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

Atomic charges; Bonding analysis; Deformation density; Direct space integration; Voronoi cells

Indexed keywords

CARRIER CONCENTRATION; CHEMICAL BONDS; CONFORMATIONS; ELECTRIC CHARGE; GROUND STATE; INTEGRATION;

ATOMIC CHARGES; DIRECT SPACE INTEGRATION; VORONOI CELLS; VORONOI DEFORMATION DENSITY (VDD);

MOLECULAR DYNAMICS;

EID: 0346341238     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10351     Document Type: Article

References (83)

1. (a) Mulliken, R. S. J Chem Phys 1955, 23, 1833;
2. (b) Mulliken, R. S. J Chem Phys 1955, 23, 1841;
3. (c) Mulliken, R. S. J Chem Phys 1955, 23, 2338;
4. (d) Mulliken, R. S. J Chem Phys 1955, 23, 2343.
5. (a) Bickelhaupt, F. M.; van Eikema Hommes, N. J. R.; Fonseca Guerra, C.; Baerends, E. J. Organometallics 1996, 15, 2923;
6. (b) Edgecombe, K. E.; Boyd, R. J. J Chem Soc Faraday Trans 2 1987, 83, 1307;
7. (c) Christoffersen, R. E.; Baker, K. A. Chem Phys Lett 1971, 8, 4;
8. (d) Huzinaga, S.; Sakai, Y.; Miyoshi, E.; Narita, S. J Chem Phys 1990, 93, 3319.
9. (a) Reed, A. E.; Weinstock, R. B.; Weinhold, F. A. J Chem Phys 1985, 83, 735;
10. (b) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899.
11. Hirshfeld, F. L. Theoret Chim Acta 1977, 44, 129.
12. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Clarendon Press: Oxford, UK, 1990.
13. (a) Wiberg, K. B.; Rablen, P. R. J Comput Chem 1993, 14, 1504;
14. Geerlings, P.; De Proft, F.; Martin, J. M. L. In Recent Developments and Applications of Modern Density Functional Theory: Theoretical and Computational, Vol. 4; Seminario, J. M., Ed.; Elsevier Science B.V.: Amsterdam, 1996, p. 773;
15. (c) Kar, T.; Ángyán, J. G.; Sannigrahi, A. B. J Phys Chem A 2000, 104, 9953;
16. (d) de Oliveira, A. E.; Gaudagnini, P. H.; Haiduke, R. L. A.; Bruns, R. E. J Phys Chem A 1999, 103, 4918;
17. (e) Åstrand, P.-O.; Ruud, K.; Mikkelsen, K. V.; Helgaker, T. J Phys Chem A 1998, 102, 7686;
18. (f) Kwon, O.; Sevin, F.; McKee, M. L. J Phys Chem A 2001, 105, 913;
19. (g) Barach, S. M. In Reviews in Computational Chemistry, V; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: Weinheim, 1994, 5, p. 171;
20. (h) Velders, G. J. M.; Feil, D. Theor Chim Acta 1993, 86, 391;
21. (i) Davidson, E. R.; Chakravorty, S. Theor Chim Acta 1992, 83, 319;
22. (j) Rousseau, B.; Peeters, A.; Van Alsenoy, C. Chem Phys Lett 2000, 324, 189;
23. (k) De Proft, F.; Van Alsenoy, C.; Peeters, A.; Langenaeker, W.; Geerlings, P. J Comput Chem 2002, 23, 1198;
24. (l) Mayer, I. Int J Quantum Chem 1986, 29, 477.
25. Meister, J.; Schwarz, W. H. E. J Phys Chem 1994, 98, 8245.
26. (a) Swart, M.; van Duijnen, P. Th.; Snijders, J. G. J Comput Chem 2001, 22, 79;
27. (b) Cioslowski, J. J Am Chem Soc 1989, 111, 8333;
28. (c) Cioslowski, J.; Hamilton, T.; Scuseria, G.; Hess Jr., B. A.; Hu, J.; Schaad, L. J.; Dupuis, M. J Am Chem Soc 1990, 112, 4183
29. (d) Chirlian, L. E.; Francl, M. M. J Comput Chem 1987, 8, 894;
30. (e) Breneman, C. M.; Wiberg, K. B. J Comput Chem 1990, 11, 361;
31. (f) Ferenzy, G. G. J Comput Chem 1991, 12, 913;
32. (g) Chipot, C.; Ángyán, J. G.; Ferenczy, G. G.; Scheraga, H. A. J Phys Chem 1993, 97, 6628;
33. (h) Dinur, U.; Hagler, A. T. J Comput Chem 1995, 16, 154;
34. (i) Sternberg, U.; Koch, F.-T.; Möllhoff, M. J Comput Chem 1994, 15, 524;
35. (j) Su, Z. J Comput Chem 1993, 14, 1036;
36. (k) Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J Phys Chem A 1998, 102, 1820;
37. (l) Thole, B. T.; van Duijnen, P. Th. Theoret Chim Acta 1983, 63, 209.
38. For the origin of the concept of Voronoi polyhedra, see: Voronoi, G. F.; Reine, Z. Angew Math 1908, 134, 198.
39. (a) Politzer, P.; Harris, R. R. J Am Chem Soc 1970, 92, 6451;
40. Politzer, P.; Stout Jr., E. W. Chem Phys Lett 1971, 8, 519;
41. (c) Politzer, P. Theoret Chim Acta 1971, 23, 203.
42. Rousseau, B.; Peeters, A.; Van Alsenoy, C. J Molec Struct 2001, 538, 235.
43. (a) te Velde, G.; Bickelhaupt, F. M.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Baerends, E. J.; Snijders, J. G.; Ziegler, T. J Comput Chem 2001, 22, 931;
44. (b) Fonseca Guerra, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In Methods and Techniques for Computational Chemistry; Clementi, E., Corongiu, G., Eds.; STEF: Cagliari, 1995, p. 305;
45. (c) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem Phys 1973, 2, 41;
46. (d) Baerends, E. J.; Ros, P. Chem Phys 1975, 8, 412;
47. (e) Baerends, E. J.; Ros, P. Int J Quantum Chem Symp 1978, 12, 169;
48. (f) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor Chem Acc 1998, 99, 391;
49. (g) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int J Quantum Chem 1988, 33, 87;
50. (h) te Velde, G.; Baerends, E. J. J Comp Phys 1992, 99, 84;
51. (i) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At Nucl Data Tables 1982, 26, 483;
52. (j) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method; Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984;
53. (k) Versluis, L.; Ziegler, T. J Chem Phys 1988, 88, 322;
54. (l) Slater, J. C. Quantum Theory of Molecules and Solids, Vol. 4; McGraw-Hill: New York, 1974;
55. (m) Becke, A. D. J Chem Phys 1986, 84, 4524;
56. (n) Becke, A. Phys Rev A 1988, 38, 3098;
57. (o) Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200;
58. (p) Perdew, J. P. Phys Rev B 1986, 33, 8822 (Erratum: Phys Rev B 1986, 34, 7406);
59. (q) Fan, L.; Ziegler, T. J Chem Phys 1991, 94, 6057.
60. Ortiz, C.; Bo, C. Universitat Rovira i Virgili, Tarragona, Spain.
61. Deppmeier, B. J.; Driessen, A. J.; Hehre, T. S.; Hehre, W. J.; Johnson, J. A.; Klunzinger, P. E.; Leonard, J. M.; Pham, I. N.; Pietro, W. J.; Yu, J. Wavefunction Inc., Irvine, CA.
62. (a) Allen, L. C. J Am Chem Soc 1989, 111, 9003;
63. (b) Mann, J. B.; Meek, T. L.; Allen, L. C. J Am Chem Soc 2000, 122, 2780;
64. (c) Mann, J. B.; Meek, T. L.; Knight, E. T.; Capitani, J. F.; Allen, L. C. J Am Chem Soc 2000, 122, 5132;
65. (d) Allen, L. C. In Encyclopedia of Computational Chemistry, Vol. 2; Schleyer, P. v. R., Ed.; Wiley; New York, 1998, p. 835.
66. (a) Fonseca Guerra, C.; Bickelhaupt, F. M.; Snijders, J. G.; Baerends, E. J. Chem Eur J 1999, 5, 3581;
67. (b) Fonseca Guerra, C.; Bickelhaupt, F. M. Angew Chem 1999, 111, 3120,; Angew Chem Int Ed 2942;
68. (b) Fonseca Guerra, C.; Bickelhaupt, F. M. Angew Chem 1999, 111, 3120; Angew Chem Int Ed 2942;
69. (c) Fonseca Guerra, C.; Bickelhaupt, F. M.; Snijders, J. G.; Baerends, E. J. J Am Chem Soc 2000, 122, 4117;
70. (f) Fonseca Guerra, C.; Bickelhaupt, F. M.; Baerends, E. J. Cryst Growth Des 2002, 2, 239;
71. (g) Fonseca Guerra, C.; Bickelhaupt, F. M. Angew Chem 2002, 114, 2194; Angew Chem Int Ed 2002, 41, 2092;
72. (g) Fonseca Guerra, C.; Bickelhaupt, F. M. Angew Chem 2002, 114, 2194; Angew Chem Int Ed 2002, 41, 2092;
73. (h) Fonseca Guerra, C.; Bickelhaupt, F. M. J Chem Phys 2003, 119, 4262.
74. (a) Bickelhaupt, F. M.; Baerends, E. J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, p. 1;
75. (b) Morokuma, K. J. Chem Phys 1971, 55, 1236;
76. (c) Kitaura, K.; Morokuma, K. Int J Quantum Chem 1976, 10, 325;
77. (d) Ziegler, T.; Rauk, A. Inorg Chem 1979, 18, 1755;
78. (e) Ziegler, T.; Rauk, A. Inorg Chem 1979, 18, 1558;
79. (f) Ziegler, T.; Rauk, A. Theor Chim Acta 1977, 46, 1.
80. (a) Bickelhaupt, F. M.; Radius, U.; Ehlers, A. W.; Hoffmann, R.; Baerends, E. J. New J Chem 1998, 1-3;
81. (b) Radius, U.; Bickelhaupt, F. M.; Ehlers, A. W.; Goldberg, N.; Hoffmann, R. Inorg Chem 1998, 37, 1080.
82. (a) Spackman, M. A.; Maslen, E. N. J Phys Chem 1986, 90, 2020;
83. (b) Maslen, E. N.; Spackman, M. A. Aust J Phys 1985, 38, 273.