A universal solvation model based on class IV charges and the intermediate neglect of differential overlap for the spectroscopy molecular orbital method

Journal of Physical Chemistry A

Volumn 104, Issue 11, 2000, Pages 2178-2182

  Li, Jiabo ^a   Zhu, Tianhai ^a   Cramer, Christopher J ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001223734     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp991858h     Document Type: Article

References (44)

1. For reviews, see: (a) Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
2. (b) Cramer, C. J.; Truhlar, D. G. Rev. Comput. Chem. 1995, 6, 1.
3. (c) Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161.
4. The collection of articles by: Tomasi, J.; Lim, C.; Pratt, L. R.; Warshel, A.; Rivail, J.-L.; Bertrán J.; Tucker, S. C.; Gao, J.; Cramer, C. J.; Truhlar, D. G.; and co-workers. In Structure and Reactivity in Aqueous Solution; ACS Symposium Series 568; Cramer, C. J., Truhlar, D. G., Eds.; American Chemical Society: Washington, DC, 1994.
5. (a) Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 8305; 1991, 113, 9901(E).
6. (a) Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 8305; 1991, 113, 9901(E).
7. (b) Cramer, C. J.; Truhlar, D. G. Science 1992, 256, 213.
8. (c) Cramer, C. J.; Truhlar, D. G. J. Comput. Chem. 1992, 13, 1089.
9. (d) Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Mol. Design 1992, 6, 629.
10. (e) Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
11. (f) Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137.
12. (a) Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 16385.
13. (b) Giesen, D. J.; Gu, M. Z.; Cramer, C. J.; Truhlar, D. G. J. Org. Chem. 1996, 61, 8720.
14. (c) Giesen, D. J.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 1997, 101, 2061.
15. (d) Giesen, D. J.; Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1997, 98, 8.
16. (e) Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 1998, 102, 3257.
17. Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. Chem. Phys. Lett. 1998, 288, 293.
18. Zhu, T.; Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Chem. Phys. 1998, 109, 9117.
19. Li, J.; Zhu, T.; Hawkins, G. D.; Winget, P.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc., in press.
20. (a) Bachs, M.; Luque, F. J.; Orozco, M. J. Comput. Chem. 1994, 15, 446.
21. (b) Marten, B.; Kim, K.; Cortis, C.; Friesner, R. A.; Murphy, R. B.; Ringnalda, M. N.; Sitkoff, D.; Honig, B. J. Phys. Chem. 1996, 100, 11775.
22. Storer, J. W.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Mol. Design 1995, 9, 87.
23. Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 1998, 102, 1820.
24. Li, J.; Williams, B.; Cramer, C. J.; Truhlar, D. G. J. Chem. Phys. 1999, 110, 724; Erratum 1999. 111, 5624.
25. (a) Amos, A.; Burrows, B. L. Adv. Quantum Chem. 1973, 7, 289.
26. (b) Nicol. M. F. Appl. Spectrosc. Rev. 1974, 8, 183.
27. (c) Rao, C. N. R.; Singh, S.; Senthilnathan, V. P. Chem. Soc. Rev. 1976, 5, 297.
28. (d) Suppan, P. J. Photochem. Photobiol. A 1990, 50, 293.
29. (a) Ridley, J. E.; Zerner, M. C. Theor. Chim. Acta 1973, 32, 111.
30. (b) Ridley, J. E.; Zerner, M. C. Theor. Chim. Acta 1976, 42, 223.
31. Pople, J. A.; Beveridge, D. A.; Dobash, P. A. J. Chem. Phys. 1967, 47, 2026.
32. (a) Bacon, A. D.; Zerner, M. C. Theor. Chim. Acta 1979, 53, 21.
33. (b) Zerner, M. C.; Loew, G. H.; Kirchner, R. F.; Mueller-Westerhof, U. T. J. Am. Chem. Soc. 1980, 102, 589.
34. (c) Anderson, W. P.; Cundari, T.; Drago, D.; Zerner, M. C. Inorg. Chem. 1990, 29, 1.
35. (d) Anderson, W. P.; Cundari, T.; Zerner, M. C. Int. J. Quantum Chem. 1990, 39, 31.
36. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 1997, 101, 7147.
37. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
38. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor. Chim. Acta 1996, 93, 281.
39. Li, J.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1998, 99, 192.
40. (a) Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 1997, 101, 7147.
41. (b) Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. J. Org. Chem. 1998, 63, 4305.
42. Das, P. K.; Dockter, D. W.; Fahey, D. R.; Lauffer, D. E.; Hawkins, G. D.; Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G.; Dapprich, S.; Froese,R. D. J.; Holthausen, M. C.; Liu, Z.; Mogi, K.; Vyboishchikov, S.; Musaev, D. G.; Morokuma, K. In Transition State Modeling for Catalysis; ACS Symposium Series 712; Truhlar, D. G., Morokuma, K., Eds.; American Chemical Society: Washington, DC, 1999; p 208.
43. Li, J.; Cramer, C. J.; Truhlar, D. G. Int. J. Quantum Chem., in press.
44. Zerner, M. C.; Ridley, J. E.; Bacon, A. D.; Edwards, W. D.; Head, J. D.; McKelvey, J.; Culberson, J. C.; Knappe, P.; Cory, M. G.; Weiner, B.; Baker, J. D.; Parkinson, W. A.; Kannis, D.; Yu, J.; Roesch, N.; Kotzian, M. Tamm, T.; Karelson, M. M.; Zheng, X.; Pearl, G.; Broo, A.; Albert, K.; Cullen, J. M.; Cramer, C. J.; Truhlar, D. G.; Li, J.; Hawkins, G. D.; Liotard, D. A. ZINDO-version 99.1, 1999.