Solution of the Wertheim association theory for molecular liquids: Application to hydrogen fluoride

Journal of Chemical Physics

Volumn 113, Issue 20, 2000, Pages 9169-9179

  Fries, P H ^a   Richardi, J ^a,b  

^a CEA GRENOBLE   (France)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; APPROXIMATION THEORY; HYDROGEN INORGANIC COMPOUNDS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS;

ASSOCIATED HYPERNETTED CHAIN (AHNC) APPROXIMATION; MOLECULAR ORNSTEIN-ZERNIKE (MOZ) METHOD; WERTHEIM ASSOCIATION THEORY;

COMPUTATIONAL FLUID DYNAMICS;

EID: 0034316719     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1319172     Document Type: Article

References (35)

1. J.-P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, London, 1986).
2. J. Richardi, C. Millot, and P. H. Fries, J. Chem. Phys. 110, 1138 (1999).
3. M. Lombardero, C. Martín, S. Jorge, F. Lado, and E. Lomba, J. Chem. Phys. 110, 1148 (1999).
4. J. Richardi, P. H. Fries, R. Fischer, S. Rast, and H. Krienke, Mol. Phys. 93, 925 (1998).
5. G. Stell and P. T. Cummings, Mol. Phys. 46, 383 (1982).
6. S. Rast, P. H. Fries, and H. Krienke, Mol. Phys. 96, 1543 (1999).
7. J. Richardi, P. Jedlovszky, P. H. Fries, and C. Millot, J. Mol. Liq., in press.
8. P. J. Rossky, J. B. Duduwicz, B. L. Tembe, and H. L. Friedman, J. Chem. Phys. 73, 3372 (1980).
9. R. Bacquet and P. J. Rossky, J. Chem. Phys. 79, 1419 (1983).
10. T. Ichiye and A, D. J. Haymet, J. Chem. Phys. 89, 4315 (1988).
11. T. Ichiye and A. D. J. Haymet, J. Chem. Phys. 93, 8954 (1990).
12. V. Vlachy, T. Ichiye, and A. D. J. Haymet, J. Am. Chem. Soc. 113, 1077 (1991).
13. Yu. V. Kalyuzhnyi, M. F. Holovko, and A. D. J. Haymet, J. Chem. Phys. 95, 9151 (1991).
14. M. S. Wertheim, J. Stat. Phys. 35, 19 (1984).
15. M. S. Wertheim, J. Stat. Phys. 35, 35 (1984).
16. M. S. Wertheim, J. Stat. Phys. 42, 459 (1986).
17. M. S. Wertheim, J. Stat. Phys. 42, 477 (1986).
18. M. L. Klein and I. R. McDonald, J. Chem. Phys. 71, 298 (1979).
19. P. Jedlovszky and R. Vallauri, Mol. Phys. 92, 331 (1997).
20. L. Blum and A. J. Torruella, J. Chem. Phys. 56, 303 (1972).
21. P. H. Fries and G. N. Patey, J. Chem. Phys. 82, 429 (1985).
22. P. H. Fries, W. Kunz, P. Calmettes, and P. Turq, J. Chem. Phys. 101, 554 (1994).
23. F. Lado, E. Lomba, and M. Lombardero, J. Chem. Phys. 103, 481 (1995).
24. P. H. Fries and M. Cosnard, J. Phys. (France) 48, 723 (1987).
25. P. H. Fries, J. Richardi, and H. Krienke, Mol. Phys. 90, 841 (1997).
26. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
27. M. Alvarez, E. Lomba, C. Martin, and M. Lombardero, J. Chem. Phys. 103, 3680 (1995).
28. L. Blum, J. Chem. Phys. 57, 1862 (1972).
29. A. Messiah, Quantenmechanik (de Gruyter, Berlin, 1990), Vol. 2.
30. The program MDM is a strongly optimized code developed by C. Millot to perform simulations of static and dynamic dielectric properties. The long-ranged interactions can be treated by the method of Ladd or the reaction field approach. On a DEC α 4100, an MD step with 512 molecules and Ladd method takes 1.5 s.
31. J. Richardi, P. H. Fries, and C. Millot (in preparation).
32. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
33. W. L. Jorgensen, J. Phys. Chem. 90, 1276 (1986).
34. Handbook of Chemistry and Physics, edited by D. R. Line (CRC, Boca Raton, FL. 1994), 75th ed.
35. J. Richardi, P. H. Fries, and H. Krienke, Mol. Phys. 96, 1411 (1999).