The electronegativity equalization method II: Applicability of different atomic charge schemes

Journal of Physical Chemistry A

Volumn 106, Issue 34, 2002, Pages 7895-7901

  Bultinck, Patrick ^a   Langenaeker, W ^b   Lahorte, P ^c   De Proft, F ^d   Geerlings, P ^d   Van Alsenoy, C ^e   Tollenaere, J P ^f  

^a GHENT UNIVERSITY   (Belgium)

^b J and J Pharmaceu Res/Devmt   (Belgium)

^c EUROPEAN PATENT OFFICE   (Germany)

^d FREE UNIVERSITY OF BRUSSELS   (Belgium)

^e UNIVERSITY OF ANTWERP   (Belgium)

^f UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATICS; MOLECULAR DYNAMICS; QUANTUM THEORY;

ATOMIC CHARGES; ELECTRONEGATIVITY EQUALIZATION METHOD (EEM);

ELECTROCHEMISTRY;

EID: 0037194920     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020547v     Document Type: Article

References (20)

1. Bultinck, P.; Langenaeker, W.; Lahorte, P.; De Proft, F.; Geerlings, P.; Waroquier, M.; Tollenaere, J.P. J. Phys. Chem. A 2002, 106, 7887.
2. Sanderson, R.T. Polar Covalence; Academic Press: New York, 1983.
3. Mortier, W.J.; Ghosh, S.K.; Shankar, S. J. Am. Chem. Soc. 1986, 108, 4315.
4. Jensen, J. Introduction to Computational Chemistry; John Wiley and Sons: New York, 1999.
5. Hehre, W.J.; Radom, L.; Schleyer, P.R.; Pople, J.A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
6. Francl, M.M.; Carey, C.; Chilian, L.E.; Gange, D.M. J. Comput. Chem. 1996, 17, 367.
7. Breneman, C.M.; Wiberg, K.B. J. Comput. Chem. 1990, 11, 361.
8. Singh, U.C.; Kollman, P.A. J. Comput. Chem. 1984, 5, 129.
9. Bader, A.M. Atoms in Molecules; Clarendon Press: Oxford, U.K., 1990.
10. Njo, S.L.; Fan, J.; van de Graaf, B. J. Mol. Catal. A 1998, 134, 79.
11. Hirshfeld, F.L. Theor. Chim. Acta 1977, 44, 129.
12. De Proft, F.; Martin, J.M.L.; Geerlings, P. Chem. Phys. Lett. 1996, 250, 393.
13. Rousseau, B.; Peeters, A.; Van Alsenoy, C. Chem. Phys. Lett. 2000, 324, 189.
14. De Proft, F.; Van Alsenoy, C.; Peeters, A.; Langenaeker, W.; Geerlings, P. J. Comput. Chem. 2002, accepted for publication.
15. Nalewajski, R.F.; Parr, R.G. Proc. Nat. Acad. Sci. U.S.A. 2000, 97, 8879.
16. Reed, A.E.; Curtiss, L.A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
17. Bultinck, P.; Van Alsenoy, C.; Goeminne, A. J. Phys. Chem. A 2001, 105, 9203.
18. Gu, Y.; Kar, T.; Scheiner, S. J. Am. Chem. Soc. 1999, 121, 9411.
19. 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.
20. 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.