Monte carlo simulations of liquid acetonitrile with a three-site model

Molecular Physics

Volumn 63, Issue 4, 1988, Pages 547-558

  Jorgensen, William L ^a   Briggs, James M ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84913395815     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268978800100371     Document Type: Article

References (34)

1. Jorgensen, W. L., Madura, J. D., and Swenson, C. J., 1984, J. Am. chem. Soc., 106, 6638.
2. Jorgensen, W. L., 1986, J. phys. Chem., 90, 1276.
3. Jorgensen, W. L., and Swenson, C. J., 1985, J. Am. chem. Soc., 107, 1489.
4. Jorgensen, W. L., and Ibrahim, M., 1981, J. Am. chem. Soc., 103, 3976.
5. Chandrasekhar, J., and Jorgensen, W. L., 1983, J. chem. Phys., 77, 5073.
6. Jorgensen, W. L., 1986, J. phys. Chem., 90, 6379.
7. Briggs, J. M., and Jorgensen, W. L. (to be published).
8. Bohm, H. J., McDonald, I. R., and Madden, P. A., 1983, Molec Phys., 49, 347.
9. Bohm, H. J., Lynden-Bell, R. M., Madden, P. A., and McDonald, I. R., 1984, Molec. Phys., 51, 761.
10. Westlund, P.-O., and Lynden-Bell, R. M., 1987, Molec. Phys., 60, 1189.
11. Edwards, D. M. F., Madden, P. A., and McDonald, I. R., 1984, Molec. Phys., 51, 1141.
12. Hsu, C. S., and Chandler, D., 1978, Molec. Phys., 36, 215.
13. Steiner, P. A., and Gordy, W., 1966, J. molec. Spectrosc., 21, 291.
14. Costain, C. C, 1958, J. chem. Phys., 29, 864.
15. Kratochwill, A., Weidner, J. U., and Zimmermann, H., 1973, Ber. Bunsenges. phys. Chem., 77, 408.
16. Bertagnolli, H., Chieux, P., and Zeidler, M. D., 1976, Molec. Phys., 32, 1731.
17. Bertagnolli, H., and Zeiler, M. D., 1978, Molec Phys., 35, 177.
18. Clark, T., Chandrasekhar, J., Spitznagel, G. W., and Schleyer, P. v. R., 1983, J. comput. Chem., 4, 294.
19. Binkley, J. S., Whiteside, R. A., Raghavachari, K., Seeger, R., Defrees, D. J., Schlegel, H. B., Frisch, M. J., Pople, J. A., and Kahn, L. R., 1982, Gaussian 82 Release H (Carnegie-Mellon University, Pittsburgh).
20. Dill, J. D., Allen, L. C, Topp, W. C., and Pople, J. A., 1975, J. Am. chem. Soc., 97, 7220.
21. Damewood, J. R., Jr., and Kumpf, R. A., 1987, J. phys. Chem., 91, 3449.
22. Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W. and Klein, M. L., 1983, J. chem. Phys., 79, 926.
23. Jorgensen, W. L., Madura, J. D., 1985, Molec. Phys., 56, 1381.
24. Jorgensen, W. L., and Tirado-Rives, J., 1988, J. Am. chem. Soc. (in the press).
25. Timmermans, J., 1965, Physico-Chemical Constants of Pure Organic Compounds, Vols. 1 and 2 (Elsevier).
26. Gallant, R. W., 1969, Hydrocarbon Process., 48, 135.
27. Akhmetkarimov, K. A., Mai, I.I., and Muldakhmetov, Z. M., 1973, Zh. obshch. Khim., 43, 458.
28. Howard, P. B., and Wadso, I., 1970, Acta chem. scand., 24, 145.
29. An, X.-W., and Mansson, M., 1983, J. chem. Thermodyn., 15, 287.
30. Wagman, D. D., Evans, W. H., Parker, V. B., Schumm, R. H., Halow, I., Bailey, S. M., Churney, K. L., and Nuttal, R. L., 1982, J. Phys. Chem. Ref. Data Suppl., 11, (2).
31. Narayanaswamy, G., Dharmaraju, G., and Raman, G. K., 1981, J. chem. Thermodyn., 13, 327.
32. Jorgensen, W. L., 1982, Chem. Phys. Lett., 92, 405.
33. Michel, H., and Lippert, E., 1978, Organic Liquids, edited by A. D. Buckingham, E. Lippert and S. Bratos (Wiley), Chapter 17.
34. Chandler, D., Weeks, J. D., and Andersen, H. C, 1983, Science, N.Y., 22, 787.