A perturbation theory for solvation thermodynamics: Dipolar-quadrupolar liquids

Journal of Chemical Physics

Volumn 111, Issue 8, 1999, Pages 3630-3638

  Matyushov, Dmitry V ^a   Voth, Gregory A ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; ENTROPY; FREE ENERGY; FUNCTIONS; MONTE CARLO METHODS; PERTURBATION TECHNIQUES;

DIPOLAR-QUADRUPOLAR LIQUIDS; NONLINEAR SOLVATION EFFECTS;

SOLVENTS;

EID: 0032621196     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479643     Document Type: Article

References (48)

1. (a) G. N. Patey, D. Levesque, and J. J. Weis, Mol. Phys. 38, 1635 (1979);
2. (b) G. Stell, G. N. Patey, and J. S. Høye, Adv. Chem. Phys. 18, 183 (1981).
3. (a) J. Richardi, P. H. Fries, R. Fischer, S. Rast, and H. Krienke, J. Mol. Liq. 73-74, 465 (1997);
4. (b) P. H. Fries, J. Richardi, and H. Krienke, Mol. Phys. 90, 841 (1997);
5. (c) J. Richardi, C. Millot, and P. H. Fries, J. Chem. Phys. 110, 1138 (1999).
6. L. Reynolds, S. J. V. Frankland, M. L. Horng, and M. Maroncelli, J. Phys. Chem. 100, 10337 (1996).
7. (a) L. R. Evangelista and G. Barbero, Phys. Lett. A 185, 213 (1994);
8. (b) S. M. Chitanvis, J. Chem. Phys. 104, 9065 (1996).
9. (a) M. Flytzani-Stephanopoulos, K. E. Gubins, and C. G. Gray, Mol. Phys. 30, 1649 (1975);
10. (b) G. N. Patey and J. P. Valleau, J. Chem. Phys. 64, 170 (1976).
11. The solvent reorganization energy of optical transitions becomes negative for such nonpolar solvents as benzene when the continuum response with nonzero quadrupolar susceptibility [Ref. 4(b)] is used in the calculations.
12. (a) D. Chandler and H. C. Andersen, J. Chem. Phys. 57, 1930 (1972);
13. (b) F. Hirata and P. J. Rossky, Chem. Phys. Lett. 83, 329 (1981);
14. (c) B. M. Ladanyi and D. Chandler, J. Chem. Phys. 62, 4308 (1975);
15. (d) Y. Zhou, H. L. Friedman, and G. Stell, Chem. Phys. 152, 185 (1991);
16. (e) B.-C. Perng, M. D. Newton, F. O. Raineri and H. L. Friedman, J. Chem. Phys. 104, 7177 (1996);
17. (f) S.-H. Chong and F. Hirata, J. Chem. Phys. ibid. 106, 5225 (1997).
18. (g) F. O. Raineri, B.-C. Perng, and H. L. Friedman, Electrochim. Acta 42, 2749 (1997).
19. C. G. Gray and K. E. Gubbins, Theory of Molecular Fluids. V. 1: Fundamentals (Clarendon, Oxford, 1984).
20. (a) G. Stell, J. C. Rasaiah, and H. Narang, Mol. Phys. 23, 393 (1972);
21. (b) G. S. Rushbrooke, G. Stell, and J. S. Høye, Mol. Phys. ibid. 26, 1199 (1973);
22. (c) B. Larsen, J. C. Rasaiah, and G. Stell, Mol. Phys. ibid. 33, 987 (1977);
23. (d) G. Stell, in Modern Theoretical Chemistry, V. 5. Part A. Equilibrium Techniques, edited by B. J. Berne (Plenum, New York, 1977).
24. (a) D. V. Matyushov and R. Schmid, J. Chem. Phys. 105, 4729 (1996);
25. (b) D. V. Matyushov and B. M. Ladanyi, J. Chem. Phys. ibid. 107, 1362 (1997);
26. (c) D. V. Matyushov and B. M. Ladanyi, J. Chem. Phys. ibid. 110, 994 (1999).
27. (a) P. H. Fries and G. N. Patey, J. Chem. Phys. 82, 429 (1985);
28. (b) P. H. Lee and B. M. Ladanyi, J. Chem. Phys. ibid. 87, 4093 (1987);
29. (c) P. G. Kusalik and G. N. Patey, J. Chem. Phys. ibid. 88, 7715 (1988).
30. (a) F. Garisto, P. G. Kusalik, and G. N. Patey, J. Chem. Phys. 79, 6294 (1983);
31. (b) H.-A. Yu and M. Karplus, J. Chem. Phys. ibid. 89, 2366 (1988).
32. (c) N. M. Cann and G. N. Patey, J. Chem. Phys. ibid. 106, 8165 (1997).
33. D. V. Matyushov and B. M. Ladanyi, J. Chem. Phys. 107, 5815 (1997).
34. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
35. S. W. Leeuw, J. W. Perram, and E. R. Smith, Annu. Rev. Phys. Chem. 37, 245 (1986).
36. S. Jiang and K. S. Pitzer, J. Chem. Phys. 102, 7632 (1995).
37. (a) M. Bohn, J. Fischer, and J. M. Haile, Mol. Phys. 65, 797 (1988);
38. (b) C. Vega and K. E. Gubbins, Mol. Phys. ibid. 72, 881 (1992);
39. (c) G. S. Dubey and S. F. O'Shea, Phys. Rev. E 49, 2175 (1994);
40. (d) J. M. Polson and E. E. Burnell, Phys. Rev. ibid. 55, 4321 (1997).
41. (e) S. F. O'Shea, G. S. Dubey, and J. C. Rasaiah, J. Chem. Phys. 107, 237 (1997).
42. 2 can be included in a nonlinear Padé form [Refs. 10(b), 10(c)]. We, however, refrain from doing that in this paper, since already a linear response needs empirical corrections to fit the simulation data.
43. d).
44. The temperature evolution of absorption and emission maxima of optical transitions in acetonitrile as a solvent has been successfully analyzed within the Padé solvation model, P. Vath, M. B. Zimmt, D. V. Matyushov, and G. A. Voth, J. Phys. Chem. B (in press).
45. (a) R. J. Bell, J. Phys. B 3, 751 (1970);
46. (b) J. C. Rasaiah and G. Stell, Chem. Phys. Lett. 25, 519 (1974).
47. (a) L. Verlet and J.-J. Weis, Phys. Rev. A 5, 939 (1972);
48. (b) L. L. Lee and D. Levesque, Mol. Phys. 26, 1351 (1973).