The electronegativity equalization method I: Parametrization and validation for atomic charge calculations

Journal of Physical Chemistry A

Volumn 106, Issue 34, 2002, Pages 7887-7894

  Bultinck, Patrick ^a   Langenaeker, W ^b   Lahorte, P ^c   De Proft, F ^d   Geerlings, P ^d   Waroquier, M ^a   Tollenaere, J P ^e  

^a GHENT UNIVERSITY   (Belgium)

^b JANSSEN RESEARCH AND DEVELOPMENT   (Belgium)

^c EUROPEAN PATENT OFFICE   (Germany)

^d FREE UNIVERSITY OF BRUSSELS   (Belgium)

^e UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; LEAST SQUARES APPROXIMATIONS; MOLECULAR DYNAMICS; QUANTUM THEORY;

ELECTRONEGATIVITY EQUALIZATION METHOD (EEM);

ELECTROCHEMISTRY;

EID: 0037194990     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0205463     Document Type: Article

References (37)

1. Sanderson, R.T. Science 1951, 114, 670.
2. Sanderson, R.T. Polar Covalence; Academic Press: New York, 1983.
3. Gasteiger, J.; Marsili, M. Tetrahedron 1980, 36, 3219.
4. Rappé, A.K.; Goddard, W.A., III. J. Phys. Chem. 1991, 95, 3358.
5. Yang, Z.-Z.; Wang, C.-S. J. Phys. Chem. A 1997, 101, 6315.
6. York, D.M.; Yang, W. J. Chem. Phys. 1996, 104, 159.
7. Itzkowitz, P.; Berkowitz, M.L. J. Phys. Chem. A 1997, 101, 5687.
8. Mortier, W.J.; Ghosh, S.K.; Shankar, S. J. Am. Chem. Soc. 1986, 108, 4315.
9. Parr, R.G.; Donnelly, R.A.; Levy, M.; Palke, W.E. J. Chem. Phys. 1978, 68, 3801.
10. Parr, R.G.; Pearson, R.G. J. Am. Chem. Soc. 1983, 105, 7512.
11. Politzer, P.; Weinstein, H. J. Chem. Phys. 1979, 71, 4218.
12. Parr, R.G.; Yang, W. Density Functional Theory of Atoms and Molecules, Oxford University Press: New York, 1989.
13. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2002, submitted for publication.
14. Frisch, M.J.; Tracks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
15. Bultinck, P.; Langenaeker, W.; Lahorte, P.; De Proft, F.; Geerlings, P.; Van Alsenoy, C.; Tollenaere, J.P. J. Phys. Chem. A 2002, 106, 7895.
16. Van Genechten, K.A.; Mortier, W.J.; Geerlings, P. J. Chem. Phys. 1987, 86, 5063.
17. Uytterhoeven, L.; Lievens, J.; Van Genechten, K.; Mortier, W.J.; Geerlings, P. Preprints Conf. Eberswalde (GDR), 1987.
18. Walters, F.H.; Parker, L.R., Jr.; Morgan, S.L.; Deming, S.N. Sequential Simplex Optimization, CRC Press: Boca Raton, FL, 1991. An electronic reprint of this book may be obtained from www.multisimplex.com. The authors wish to thank MultiSimplex AB for making this book available.
19. van Duin, A.C.T.; Baas, J.M.A.; van de Graaf B. J. Chem. Soc., Faraday Trans. 1994, 90, 2881.
20. Njo, S.L.; Fan, J.; van de Graaf, B. J. Mol. Catal. A 1998, 134, 79.
21. Boyd, R.J.; Edgecombe, K.E. J. Am. Chem. Soc. 1988, 110, 4182.
22. Allred, A.L. J. Inorg. Nucl. Chem. 1961, 17, 215.
23. Pauling, L. J. Am. Chem. Soc. 1932, 54, 3570.
24. Gordy, W. Phys. Rev. 1946, 69, 604.
25. Allred, A.L.; Rochow, E.G. J. Inorg. Nucl. Chem. 1958, 5, 264.
26. Mulliken, J. Chem. Phys. 1934, 2, 782.
27. Lackner, K.S.; Zweig, G. Phys. Rev. D 1983, 28, 1671.
28. Bergman; Hinze, J. Angew. Chem., Int. Ed. 1996, 35, 150.
29. Allen, L.C. J. Am. Chem. Soc. 1989, 111, 9003.
30. Mortier, W.J. Academiae analecta, Mededelingen van de Koninklijke Academie voor Wetenschappen, Letteren en Schone Kunsten, 1990, 52, 29.
31. Lahorte, P. Charge Polarization in Molecular Mechanics Calculations, M.Sc. Thesis (unpublished), Ghent University, 1996.
32. Tollenaere, J.P.; Moereels, H.; Raymaekers, L.A. Atlas of the three-dimensional structure of drugs; Elsevier/North-Holland Biomedical Press: Amsterdam, 1979.
33. Halgren, T.A. J. Comput. Chem. 1996, 17, 490.
34. Halgren, T.A. J. Comput. Chem. 1996, 17, 520.
35. Halgren, T.A. J. Comput. Chem. 1996, 17, 553.
36. Halgren, T.A. J. Comput. Chem. 1996, 17, 587.
37. Halgren, T.A. J. Comput. Chem. 1996, 17, 616.