Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases

Journal of Chemical Physics

Volumn 122, Issue 23, 2005, Pages

  Chelli, Riccardo ^a   Schettino, Vincenzo ^b   Procacci, Piero ^c  

^a UNIVERSITY OF FLORENCE   (Italy)

^b UNIVERSITY OF FLORENCE   (Italy)

^c Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia Dei Materiali ^*  (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL-POTENTIAL EQUALIZATION (CPE); CONDENSED PHASES; MOLECULAR DIPOLE MOMENTS; NONCLASSICAL EFFECTS;

CHARGE TRANSFER; COMPUTER SIMULATION; ELECTROSTATICS; MATHEMATICAL MODELS; ORGANIC COMPOUNDS; POLARIZATION;

HYDROGEN BONDS;

EID: 23344438034     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1931653     Document Type: Article

References (35)

1. C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem. 97, 10269 (1993).
2. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
3. Handbook of Chemistry and Physics (CRC, Boca Raton, FL, 1993), Vol. 74.
4. S. A. Clough, Y. Beers, G. P. Klein, and L. S. Rothman, J. Chem. Phys. 59, 2254 (1973).
5. G. A. Kaminski, H. A. Stern, B. J. Berne, and R. A. Friesner, J. Phys. Chem. A 108, 621 (2004).
6. B. T. Thole, Chem. Phys. 59, 341 (1981).
7. A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992).
8. D. M. York and W. Yang, J. Chem. Phys. 104, 159 (1996).
9. P. Itskowitz and M. L. Berkowitz, J. Phys. Chem. A 101, 5687 (1997).
10. R. F. Nalewajski, Int. J. Quantum Chem. 69, 591 (1998).
11. P. T. van Duijnen and M. Swart, J. Phys. Chem. A 102, 2399 (1998).
12. J. L. Banks, G. A. Kaminski, R. Zhou, D. T. Mainz, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 110, 741 (1999).
13. R. Chelli, P. Procacci, R. Righini, and S. Califano, J. Chem. Phys. 111, 8569 (1999).
14. G. Tabacchi, C. J. Mundy, J. Hutter, and M. Parrinello, J. Chem. Phys. 117, 1416 (2002).
15. R. Chelli and P. Procacci, J. Chem. Phys. 117, 9175 (2002).
16. G. Lamoureux, A. D. MacKerell, Jr., and B. Roux, J. Phys. Chem. 119, 5185 (2003).
17. P. Ren and J. W. Ponder, J. Phys. Chem. B 107, 5933 (2003).
18. S. Patel and C. L. B. A. D. MacKerell, J. Comput. Chem. 25, 1504 (2004).
19. W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc. 108, 4315 (1986).
20. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
21. T. J. Giese and D. M. York, J. Chem. Phys. 120, 9903 (2004).
22. A. A. Rashin, I. A. Topol, G. J. Tawa, and S. K. Burt, Chem. Phys. Lett. 335, 327 (2001).
23. O. Gálvez, P. C. Gómez, and L. F. Pacios, J. Chem. Phys. 115, 11166 (2001).
24. O. Gálvez, P. C. Gómez, and L. F. Pacios, J. Chem. Phys. 118, 4878 (2003).
25. A. Morita, J. Comput. Chem. 23, 1466 (2002).
26. R. Chelli, M. Pagliai, P. Procacci, G. Cardini, and V. Schettino, J. Chem. Phys. 122, 074504 (2005).
27. W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
28. A. D. Becke, Phys. Rev. A 33, 3098 (1988).
29. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
30. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
31. R. A. Friesner, R. B. Murphy, M. D. Beachy, M. N. Ringnalda, W. T. Pollard, B. D. Dunietz, and Y. X. Cao, J. Phys. Chem. A 103, 1913 (1999).
32. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, Revision A.7, Gaussian Inc., Pittsburg, PA, 1998.
33. W. F. Murphy, J. Chem. Phys. 67, 5877 (1977).
34. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999).
35. A. K. Soper and M. G. Phillips, Chem. Phys. 107, 47 (1986).