Ab Initio Interaction Potentials for Simulations of Dimethylnitramine Solutions in Supercritical Carbon Dioxide with Cosolvents

Journal of Physical Chemistry A

Volumn 103, Issue 36, 1999, Pages 7322-7340

  Bukowski, Robert ^a,b   Szalewicz, Krzysztof ^a   Chabalowski, Cary F ^c  

^a UNIVERSITY OF DELAWARE   (United States)

^b UNIVERSITY OF WARSAW   (Poland)

^c NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000861692     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp991212p     Document Type: Article

References (48)

1. Chalasiński, G.; Szczȩśniak, M. M. Chem. Rev. 1994, 94, 1723.
2. Jeziorski, B.; Moszyński, R.; Szalewicz, K. Chem. Rev. 1994, 94, 1887.
3. Szalewicz, K.; Jeziorski, B. In Molecular Interactions - From van der Waals to Strongly Bound Complexes; Scheiner, S., Ed.; Wiley: New York, 1997; p 3.
4. Jeziorski, B.; Szalewicz, K. Intermolecular Interactions by Perturbation Theory. In Encyclopedia of Computational Chemistry; von Ragué Schleyer, P., et al., Eds.; Wiley: New York, 1998.
5. Schroeder, M. A.; Fifer, R. A.; Morris, J. B. The Relationship of Chemical Structure to Supercritical-Fluid Solubility and to Cosolvent-Modifler Properties: A Literature Review; ARL Report, June 1995.
6. Bukowski, R.; Sadlej, J.; Jeziorski, B.; Jankowski, P.; Szalewicz, K.; Kucharski, S. A.; Williams, H. L.; Rice, B. M. J. Chem. Phys. 1998, 110, 3785.
7. Williams, H. L.; Rice, B. M.; Chabalowski, C. F. J. Phys. Chem. A 1998, 102, 6981.
8. Edwards, H. J.; Madden, P. A.; McDonald, I. R. Mol. Phys. 1984, 51, 1141.
9. Cabaleiro-Lago, E. M.; Ríos, M. A. J. Phys. Chem. A 1997, 101, 8327.
10. Jorgensen, W. L.; Briggs, J. M. Mol. Phys. 1988, 63, 547.
11. Böhm, H. J.; McDonald, I. R.; Madden, P. A. Mol. Phys. 1983, 49, 347. Böhm, H. J.; Ahlrichs, R.; Scharf, P.; Schiffer, H. J. Chem. Phys. 1984, 81, 1389.
12. Böhm, H. J.; McDonald, I. R.; Madden, P. A. Mol. Phys. 1983, 49, 347. Böhm, H. J.; Ahlrichs, R.; Scharf, P.; Schiffer, H. J. Chem. Phys. 1984, 81, 1389.
13. Popelier, P. A. L.; Stone, A. J.; Wales, D. J. Faraday Discuss. 1994, 97, 243.
14. Jorgensen, W. L. J. Phys. Chem. 1986, 90, 1276.
15. Pálinkás, G.; Hawlicka, E.; Heinzinger, K. J. Phys. Chem. 1987, 91, 4334.
16. Snir, J.; Nemenhoff, R. A.; Scheraga, H. A. J. Phys. Chem. 1978, 82, 2497.
17. Marchese, F. T.; Mehrotra, P. K.; Beveridge, D. L. J. Phys. Chem. 1982, 86, 2592.
18. Jeziorski, B.; Moszynski, R.; Ratkiewicz, A.; Rybak, S.; Szalewicz, K.; Williams, H. L. In Methods and Techniques in Computational Chemistry: METECC94, Vol. B Medium-Size Systems; Clementi, E., Ed.; STEP: Cagliari, Italy, 1993; p 79.
19. Rybak, S.; Jeziorski, B.; Szalewicz, K. J. Chem. Phys. 1991, 95, 6576.
20. Cwiok, T.; Jeziorski, B.; Kotos, W.; Moszynski, R.; Szalewicz, K. J. Mol. Struct. (Theochem.) 1994, 307, 135.
21. Brink, C. M.; Satchler, G. R. Angular Momentum; Clarendon: Oxford, UK, 1975.
22. Wormer, P. E. S. Ph.D. Thesis, Nijmegen, 1975.
23. van der Avoird, A.; Wormer, P. E. S.; Mulder, F.; Berns, R. M. Top. Curr. Chem. 1980, 93, 1.
24. Wormer, P. E. S.; Hettema, H. J. Chem. Phys. 1992, 97, 5592. POLCOR package, University of Nijmegen, 1992.
25. Wormer, P. E. S.; Hettema, H. J. Chem. Phys. 1992, 97, 5592. POLCOR package, University of Nijmegen, 1992.
26. Mas, E. M.; Szalewicz, K.; Bukowski, R.; Jeziorski, B. J. Chem. Phys. 1997, 107, 4207.
27. Tang, K. T.; Toennies, J. P. J. Chem. Phys. 1984, 80, 3726.
28. Mas, E. M.; Szalewicz, K. J. Chem. Phys. 1996, 104, 7676.
29. Granar, G.; Rossetti, C.; Bailly, D. Mol. Phys. 1986, 58, 627. Granar, G. In Accurate Molecular Structure; Domenicano, A., Hatgittai, I., Eds.; Oxford University Press: London, 1992; p 65.
30. Granar, G.; Rossetti, C.; Bailly, D. Mol. Phys. 1986, 58, 627. Granar, G. In Accurate Molecular Structure; Domenicano, A., Hatgittai, I., Eds.; Oxford University Press: London, 1992; p 65.
31. -1; CRC Press: New York, 1995.
32. Stolevik, R.; Rademacher, P. Acta Phys. Scand. 1969, 23, 672.
33. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
34. Williams, H. L.; Mas, E. M.; Szalewicz, K.; Jeziorski, B. J. Chem. Phys. 1995, 103, 7374.
35. Partridge, H. J. Chem. Phys. 1987, 87, 6643; 90, 1043. NASA Technical Memorandum 89449, 101044, 103918. Partridge, H.; Faegri, K., Jr. Theor. Chim. Acta 1992, 82, 207.
36. Partridge, H. J. Chem. Phys. 1987, 87, 6643; 90, 1043. NASA Technical Memorandum 89449, 101044, 103918. Partridge, H.; Faegri, K., Jr. Theor. Chim. Acta 1992, 82, 207.
37. Partridge, H. J. Chem. Phys. 1987, 87, 6643; 90, 1043. NASA Technical Memorandum 89449, 101044, 103918. Partridge, H.; Faegri, K., Jr. Theor. Chim. Acta 1992, 82, 207.
38. Moszynski, R.; Cybulski, S. M.; Chalasinski, G. J. Chem. Phys. 1994, 100, 4998.
39. West, R. C., Ed. CRC Handbook of Chemistry and Physics, 64th ed.; CRC Press, Inc.: Boca Raton, FL, 1984.
40. Watson, J. N.; Craven, I. E.; Ritchie, G. L. D. Chem. Phys. Lett. 1997, 274, 1.
41. Gray, C. G.; Gubbins, K. E. Theory of Molecular Fluids; Oxford University Press: Oxford, UK, 1984; Vol. 1.
42. Cai, W. Q.; Gough, T. E.; Gu, X. J.; Isenor, N. R.; Scoles, G. Phys. Rev. A 1987, 36, 4722.
43. Dymond, J. H.; Smith, E. B. The Virial Coefficients of Pure Gases and Mixtures; Oxford University: London, 1980.
44. Dykstra, C. E. Chem. Rev. 1993, 93, 2339.
45. Stone, A. J. The Theory of Intermolecular Forces; Clarendon: Oxford, UK, 1996.
46. Sokalski, W. A.; Sawaryn, A. J. Mol. Struct. (Theochem) 1992, 88, 91.
47. Strasburger, K. Comput. Chem. 1994, 22, 7.
48. Mas, E. M.; Bukowski, R.; Szalewicz, K. J Chem. Phys., to be published.