Study of small water clusters using the effective fragment potential model

Journal of Physical Chemistry A

Volumn 102, Issue 16, 1998, Pages 2650-2657

  Merrill, Grant N ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000317636     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9733633     Document Type: Article

References (58)

1. Onsager, L. J. Am. Chem. Soc. 1936, 58, 1486.
2. An excellent review of continuum methodologies may be found in: (a) Cramer, C. J.; Truhlar, D. G. Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; VCH: New York, 1995; Vol. 6. For other examples of continuum solvation models, see: (b) Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J. Comput. Chem. 1993, 14, 371. (c) Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137. (d) Bianco, R.; Hynes, J. T. J. Chem. Phys. 1995, 102, 7864. (e) Tortonda, F. R.; Pascual-Ahuir, J.-L.; Silla, E.; Tunon, I. J. Phys. Chem. 1995, 99, 12525. (f) Truong, T. N.; Stepanovich, E. V. J. Chem. Phys. 1995, 103, 3709. (g) Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
3. An excellent review of continuum methodologies may be found in: (a) Cramer, C. J.; Truhlar, D. G. Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; VCH: New York, 1995; Vol. 6. For other examples of continuum solvation models, see: (b) Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J. Comput. Chem. 1993, 14, 371. (c) Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137. (d) Bianco, R.; Hynes, J. T. J. Chem. Phys. 1995, 102, 7864. (e) Tortonda, F. R.; Pascual-Ahuir, J.-L.; Silla, E.; Tunon, I. J. Phys. Chem. 1995, 99, 12525. (f) Truong, T. N.; Stepanovich, E. V. J. Chem. Phys. 1995, 103, 3709. (g) Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
4. An excellent review of continuum methodologies may be found in: (a) Cramer, C. J.; Truhlar, D. G. Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; VCH: New York, 1995; Vol. 6. For other examples of continuum solvation models, see: (b) Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J. Comput. Chem. 1993, 14, 371. (c) Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137. (d) Bianco, R.; Hynes, J. T. J. Chem. Phys. 1995, 102, 7864. (e) Tortonda, F. R.; Pascual-Ahuir, J.-L.; Silla, E.; Tunon, I. J. Phys. Chem. 1995, 99, 12525. (f) Truong, T. N.; Stepanovich, E. V. J. Chem. Phys. 1995, 103, 3709. (g) Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
5. An excellent review of continuum methodologies may be found in: (a) Cramer, C. J.; Truhlar, D. G. Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; VCH: New York, 1995; Vol. 6. For other examples of continuum solvation models, see: (b) Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J. Comput. Chem. 1993, 14, 371. (c) Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137. (d) Bianco, R.; Hynes, J. T. J. Chem. Phys. 1995, 102, 7864. (e) Tortonda, F. R.; Pascual-Ahuir, J.-L.; Silla, E.; Tunon, I. J. Phys. Chem. 1995, 99, 12525. (f) Truong, T. N.; Stepanovich, E. V. J. Chem. Phys. 1995, 103, 3709. (g) Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
6. An excellent review of continuum methodologies may be found in: (a) Cramer, C. J.; Truhlar, D. G. Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; VCH: New York, 1995; Vol. 6. For other examples of continuum solvation models, see: (b) Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J. Comput. Chem. 1993, 14, 371. (c) Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137. (d) Bianco, R.; Hynes, J. T. J. Chem. Phys. 1995, 102, 7864. (e) Tortonda, F. R.; Pascual-Ahuir, J.-L.; Silla, E.; Tunon, I. J. Phys. Chem. 1995, 99, 12525. (f) Truong, T. N.; Stepanovich, E. V. J. Chem. Phys. 1995, 103, 3709. (g) Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
7. An excellent review of continuum methodologies may be found in: (a) Cramer, C. J.; Truhlar, D. G. Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; VCH: New York, 1995; Vol. 6. For other examples of continuum solvation models, see: (b) Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J. Comput. Chem. 1993, 14, 371. (c) Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137. (d) Bianco, R.; Hynes, J. T. J. Chem. Phys. 1995, 102, 7864. (e) Tortonda, F. R.; Pascual-Ahuir, J.-L.; Silla, E.; Tunon, I. J. Phys. Chem. 1995, 99, 12525. (f) Truong, T. N.; Stepanovich, E. V. J. Chem. Phys. 1995, 103, 3709. (g) Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
8. An excellent review of continuum methodologies may be found in: (a) Cramer, C. J.; Truhlar, D. G. Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; VCH: New York, 1995; Vol. 6. For other examples of continuum solvation models, see: (b) Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J. Comput. Chem. 1993, 14, 371. (c) Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137. (d) Bianco, R.; Hynes, J. T. J. Chem. Phys. 1995, 102, 7864. (e) Tortonda, F. R.; Pascual-Ahuir, J.-L.; Silla, E.; Tunon, I. J. Phys. Chem. 1995, 99, 12525. (f) Truong, T. N.; Stepanovich, E. V. J. Chem. Phys. 1995, 103, 3709. (g) Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
9. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
10. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
11. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
12. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
13. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
14. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
15. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
16. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
17. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
18. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
19. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
20. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
21. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
22. For examples of discrete solvation models, see: (a) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (b) Thole, B. T.; van Duijnen, P. T. Theor. Chim. Acta 1980, 55, 307. (c) Thole, B. T.; van Duijnen, P. T. Chem. Phys. 1982, 71, 211. (d) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. (e) Warshel, A.; King, G. Chem. Phys. Lett. 1985, 121, 124. (f) King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647. (g) Field, M. J.; Bash, P. A.; Karplus, M. J. J. Comput. Chem. 1990, 11, 700. (h) Luzhkov, V.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4491. (i) Gao, J. J. Am. Chem. Soc. 1994, 116, 1563. (j) Thompson, M. A.; Glendening, E. D.; Feller, D. F. J. Phys. Chem. 1994, 98, 10465. (k) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170. (l) Gao, J. J. Phys. Chem. 1992, 96, 537. (m) Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1994, 101, 1722. (n) de Vries, A. H.; van Duijnen, P. T.; Juffer, A. H.; Rullman, A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
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39. Dunning, T. H. J. Chem. Phys. 1970, 53, 2823. The parentheses surrounding the symbol for diffuse functions, +, signifies that some of the Hartree-Fock calculations made use of basis sets that included diffuse s and sp functions on H and O atoms, respectively, while others did not. See text for details.
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45. 1/2 were used. The final structures (minima) obtained from IRC runs were fully optimized and their associated Hessian matrixes calculated as a means of verifying thay they were indeed minima.
46. This basis set is nearly identical to that of ref 10: a double-ζ basis combined with sets of p and d polarization functions added to H and O atoms, respectively (Dunning, T. H.; Hay, P. J. Methods of Electronic Structure Theory; Schaefer, H. F., Ed.; Plenum Press: New York, 1977). Diffuse s and sp functions were also added to H and O atoms, respectively.
47. In IRC calculations, the kinetic component of the total energy is set to zero at each step along the minimum-energy reaction path. The total energy of the system is, therefore, not conserved.
48. Unlike their ab initio counterparts, all of the EFP values do not include zero-point energy (ZPE) corrections. These corrections have a negligible effect upon the relative energies. For example, the statistics for the water pentamer minima are representative: without ZPE, mean dissociation energy (DE) (EFP - HF/DZP) = -0.84 kcal/mol, standard deviation = 0.31 kcal/mol; with ZPE, mean DE = -0.87 kcal/mol, standard deviation = 0.31 kcal/mol.
49. o-o values; see Figure 3 of this reference.
50. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
51. Owicki, J. C.; Shipman, L. L.; Scheraga, H. A. J. Phys. Chem. 1975, 79, 1974.
52. Millot, C.; Stone, A. J. Mol. Phys. 1992, 77, 439.
53. Tsai, C. J.; Jordan, K. D. J. Phys. Chem. 1993, 97, 11227.
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55. Narten, A. H.; Levy, H. A. Water: A Comprehensive Treatise; Franks, F., Ed.; Plenum: New York, 1972.
56. The essential difference between the TIP3P and TIP4P potentials lies in the placement and magnitude of the monomer partial charges. See ref 17 for a complete description of the two potentials.
57. 2 value is from unity, the less linear the relationship.
58. Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 16385.