Improving Description of Hydrogen Bonds at the Semiempirical Level: Water-Water Interactions as Test Case

Journal of Computational Chemistry

Volumn 21, Issue 7, 2000, Pages 572-581

  Bernal Uruchurtu, M I ^a,b   Martins Costa, M T C ^a   Millot, C ^a   Ruiz Lopez M F ^a  

^a NANCY UNIVERSITÉ   (France)

^b UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000533574     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(200005)21:7<572::AID-JCC6>3.0.CO;2-X     Document Type: Article

References (41)

1. Gao, J. Rev Comput Chem 1996, 7, 119, and references therein.
2. Dewar, M. J. S.; Thiel, W. J Am Chem Soc 1977, 99, 4907.
3. Burstein, K. Y.; Isaev, A. N. Theor Chim Acta 1984, 64, 397.
4. Voityuk, A. A.; Bliznyuk, A. A. J Mol Struct (Theochem) 1988, 164, 343.
5. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J Am Chem Soc 1985, 107, 3902.
6. Stewart, J. J. P. J Comput Chem 1989, 10, 221.
7. Cramer, C. J.; Truhlar, D. G. J Am Chem Soc 1994, 116, 3892.
8. Cativiela, C.; Dillet, V.; García, J. I.; Mayoral, J. A.; Ruiz-López, M. F.; Salvatella, L. J Mol Struct (Theochem) 1995, 331, 37.
9. Khalil, M.; Woods, R. J.; Weaver, D. F.; Smith, V. H. J Comput Chem 1991, 12, 584.
10. (a) Csonka, G. I. J Comput Chem 1993, 14, 895;
11. (b) Csonka, G. I.; Ángyán, J. G. J Mol Struct (Theochem) 1997, 393, 31.
12. Kollman, P.; Dixon, R.; Cornell, W.; Fox, T.; Chipot, C.; Pohorille, A. Comput Simul Biomol Syst Theor Exp Appl 1997, 3, 83.
13. Niesar, U.; Corongiu, G.; Clementi, E.; Kneller, G. K.; Bhattacharya, D. K. J Chem Phys 1990, 94, 7449.
14. Saint Martin, H.; Medina-Llanos, C.; Ortega-Blake, I. J Chem Phys 1990, 94, 5523.
15. Bernal Uruchurtu, M. I.; Ortega-Blake, I. J Chem Phys 1995, 103, 1588.
16. Hernández-Cobos, J.; Ortega-Blake, I. J Chem Phys 1995, 103, 9261.
17. Saint Martin, H.; Hernández-Cobos, J.; Bernal Uruchurtu, M. I.; Ortega-Blake, I.; Berendsen, H. J. C. J Chem Phys (in press).
18. Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1994, 100, 2975.
19. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Data Base; version 1.0qs, developed and distributed by the Molecular Science Computing facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, PO Box 999, Richland, WA 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by the Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830.
20. Halkier, A.; Koch, H.; Jørgensen, P.; Christiansen, O.; Beck Nielsen, I. M.; Helgaker, T. Theor Chem Acc 1997, 97, 150.
21. Martins Costa, M. T. C.; Millot, C. CHIMISTE/MM.
22. Mas, E. M.; Szalewicz, K. J Chem Phys 1996, 104, 7606.
23. Feller, D. J Chem Phys 1992, 96, 6104.
24. Odutola, J. A.; Dyke, T. R. J Chem Phys 1980, 72, 5062.
25. Smith, J.; Swanton, D. J.; Pople, L.; Shaefer, H., III; Radom, L. J Chem Phys 1990, 92, 1240.
26. Millot, C.; Soetens, J. C.; Martins Costa, M. T. C.; Hodges, M.; Stone, A. J Phys Chem A 1998, 102, 754.
27. Nielsen, I. M. B.; Seidl, E. T.; Janssen, C. L. J Chem Phys 1999, 110, 9435.
28. Xantheas, S. S.; Dunning, T. H. J Chem Phys 1993, 99, 8774.
29. Bernal Uruchurtu, M. I.; Ortega Blake, I. J Phys Chem A 1999, 103, 884.
30. Kim, K.; Jordan, K. D.; Zwier, T. J Am Chem Soc 1994, 116, 11568.
31. Xantheas, S. S. J Chem Phys 1996, 104, 8821.
32. Kell, G. S.; McLaurin, G. E.; Whalley, E. J Chem Phys 1989, A425, 49.
33. Hodges, M. P., Stone, A.; Xantheas, S. J Phys Chem A 1997, 101, 9163.
34. Pastor, N.; Ortega Blake, I. J Chem Phys 1993, 99, 7899.
35. Cruzan, J. D.; Braly, L. B.; Liu, K.; Brown, M. G.; Loeser, J. G.; Saykally, R. J. Science 1996, 271, 59.
36. Liu, K.; Brown, M. G.; Cruzan, J. D.; Saykally, R. J. Science 1996, 271, 62.
37. Corongiu, G.; Clementi, E. J Phys Chem 1993, 98, 2241.
38. Liu, K.; Brown, M. G.; Carter, C.; Saykally, R. J.; Gregory, J. K.; Clary, D. C. Nature 1996, 381, 501.
39. Liu, K.; Brown, M. G.; Saykally, R. J. J Phys Chem A 1997, 101, 8995.
40. Gregory, J. K.; Clary, D. C.; Liu, K.; Brown, M. G.; Saykally, R. J. Science 1997, 275, 815.
41. Kim, J.; Kim, K. J Chem Phys 1998, 109, 5886.