The development of effective classical potentials and the quantum statistical mechanical second virial coefficient of water

Journal of Chemical Physics

Volumn 117, Issue 14, 2002, Pages 6573-6581

  Schenter, Gregory K ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; EXTRAPOLATION; FREE ENERGY; MOLECULAR STRUCTURE; RATE CONSTANTS; STATISTICAL MECHANICS;

INTERMOLECULAR POTENTIAL; VIRIAL COEFFICIENT OF WATER;

QUANTUM THEORY;

EID: 0037044507     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1505441     Document Type: Article

References (50)

1. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
2. R. P. Feynman and H. Kleinert, Phys. Rev. A 34, 5080 (1986).
3. H. Kleinert, Path Integrals in Quantum Mechanics Statistics and Polymer Physics (World Scientific, New Jersey, 1995).
4. R. Giachetti and V. Tognetti, Phys. Rev. B 33, 7647 (1986).
5. W. H. Miller, J. Chem. Phys. 55, 3146 (1971).
6. J. G. Kirkwood, Phys. Rev. 44. 31 (1933).
7. J. G. Kirkwood, Phys. Rev. 45. 116 (1934).
8. E. Wigner, Phys. Rev. 40, 749 (1932).
9. R. M. Stratt and W. H. Miller, J. Chem. Phys. 67, 5894 (1977).
10. D. Thirumalai, R. W. Hall, and R. J. Berne, J. Chem. Phys. 81, 2523 (1984).
11. H. D. Gai, L. X. Dang, G. K. Schenter, and B. C. Garrett, J. Phys. Chem. 99, 13303 (1995).
12. H. D. Gai G. K. Schenter, L. X. Dang, and B. C. Garrett, J. Chem. Phys. 105, 8835 (1996).
13. G. K. Schenter, B. C. Garrett, H. D. Gai, and L. X. Dang, Comparison of Classical and Quantum Statistical Mechanical Simulations of Aqueous Ionic Clusters (JAI, Stamford, 1998).
14. G. K. Schenter, J. Chem. Phys. 108. 6222 (1998).
15. A. Desantis and A. Gregori, Chem. Phys. Lett. 160, 55 (1989).
16. C. Millot, J. C. Soetens, M. Costa, M. P. Hodges, and A. J. Stone, J. Phys. Chem. A 102, 754 (1998).
17. R. S. Fellers, L. B. Braly, R. J. Saykally, and C. Leforestier, J. Chem. Phys. 110, 6306 (1999).
18. R. S. Fellers, C. Leforestier, L. B. Braly, M. G. Brown, and R. J. Saykally, Science 284, 945 (1999).
19. E. M. Mas, K. Szalewicz, R. Bukowski, and B. Jeziorski, J. Chem. Phys. 107, 4207 (1997).
20. E. M. Mas, R. Bukowski, K. Szalewicz, G. C. Groenenboom, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 113, 6687 (2000).
21. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 1479 (2002).
22. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 1500 (2002).
23. S. S. Xantheas, C. J. Burnham, and R. J. Harrison, J. Chem. Phys. 116. 1493 (2002).
24. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 5115 (2002).
25. P. T. Eubank, L. L. Joffrion, M. R. Patel, and W. Warowny, J. Chem. Thermodyn. 20, 1009 (1988).
26. H. Hendl, E. Bich, and E. Vogel, J. Chem. Thermodyn. 29, 765 (1997).
27. G. S. Kell, G. E. McLaurin, and E. Whalley, J. Chem. Phys. 48, 3805 (1968).
28. G. S. Kell, G. E. McLaurin, and E. Whalley, Proc. R. Soc. London, Ser. A 425, 49 (1989).
29. P. G. Hill and R. D. C. Macmillan, Ind. Eng. Chem. Res. 27, 874 (1988).
30. L. Haar, J. S. Gallagher, and G. S. Hell, NBS/NRC Steam Tables (Hemisphere, New York, 1984).
31. H. V. Kehiaian, Virial Coefficients of Selected Gases (CRC, Boca Raton, 2001).
32. A. H. Harvey, in Steam, Water, and Hydrothermal Systems: Physics and Chemistry Meeting the Needs of Industry, Proceedings of the 13th International Conference on the Properties of Water and Steam, edited by P. R. Tremaine, P. G. Hill, D. E. Irish, and P. V. Balakrishnan (NRC Research, Ottawa, 2000), p. 571.
33. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
34. L. X. Dang and T. M. Chang, J. Chem. Phys. 106, 8149 (1997).
35. M. Takahashi, and M. Imada, J. Phys. Soc. Jpn. 53, 3765 (1984).
36. D. A. McQuarrie, Statistical Mechanics (Harper and Row, New York, 1976).
37. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954).
38. C. G. Gray and K. E. Gubbins, Theory of Molecular Fluids (Clarendon, Oxford, 1984).
39. L. D. Landau and E. M. Lifshitz, Statistical Physics Course of Theoretical Physics (Pergamon, New York, 1980). vol. 5.
40. R. T. Pack, J. Chem. Phys. 78. 7217 (1983).
41. J. C. Rainwater and R. F. Snider, J. Chem. Phys. 65, 4958 (1976).
42. J. G. Powles and G. Rickayzen, Mol. Phys. 38, 1875 (1979).
43. R. P. Feynman, Statistical Mechanics: A Set of Lectures (Benjamin, Reading, 1972).
44. L. S. Schulman, Techniques and Applications of Path Integration (Wiley, New York, 1981).
45. P. Diep and J. K. Johnson, J. Chem. Phys. 112, 4465 (2000).
46. L. Schulman, Phys. Rev. 176. 1558 (1968).
47. R. A. Kuharski and P. J. Rossky, J. Chem. Phys. 82, 5164 (1985).
48. D. Marx and M. H. Muser, J. Phys.: Condens. Matter 11, R117 (1999).
49. P. J. Rossky, J. Schnitker, and R. A. Kuharski, J. Stat. Phys. 43, 949 (1986).
50. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).