Monte Carlo simulations of neon and argon using ab initio potentials

Molecular Physics

Volumn 98, Issue 20, 2000, Pages 1603-1616

  Leonhard, K ^a   Deiters, U K ^a  

^a UNIVERSITY OF COLOGNE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ARGON; COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); ENTHALPY; ENTROPY; GIBBS FREE ENERGY; MONTE CARLO METHODS; NEON; PHASE EQUILIBRIA; THERMODYNAMIC PROPERTIES; VAPOR PRESSURE; VAPORIZATION;

AB INITIO POTENTIALS; HARTREE-FOCK SELF CONSISTENT FILED;

POTENTIAL ENERGY;

EID: 0034693478     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/002689700424422     Document Type: Article

References (40)

1. Eggenberger, R., Gerber, S., Huber, H., and Welcker, M., 1994, Molec. Phys., 82, 689.
2. Ermakova, E., Solca, J., Huber, H., and Welcker, M., 1995, J. chem. Phys., 102, 4942.
3. Eggenberger, R., Huber, H., and Welcker, M., 1994, Chem. Phys., 187, 317.
4. Kirchner, B., Ermakova, E., Solca, J., and Huber, H., 1998, Chem. Eur. J., 4, 383.
5. Panagiotopoulos, A. Z., 1987, Molec. Phys., 61, 813.
6. Panagiotopoulos, A. Z., Quirke, N., Stapleton, M., and Tildesly, D. J., 1988, Molec. Phys., 63, 527.
7. Allen, M. P., and Tildesley, D. J., 1987, Computer Simulation of Liquids (Oxford: Clarendon Press).
8. Widom, B., 1963, J. chem. Phys., 39, 2808.
9. Smit, B., and Frenkel, D., 1989, Molec. Phys., 68, 951.
10. Atkins, P. W., 1984, Physical Chemistry, 2nd edn., (Oxford: Oxford University Press).
11. Hloucha, M., 1998, Monte-Carlo-Simulationen an polarisierbaren Flüssigkeitsmodellen von Fluormethanen, PhD thesis, Universität zu Köln (Achen: Shaker Verlag).
12. Deiters, U. K., Hloucha, M., and Leonhard, K., 1999, Chemical Thermodynamics, a 'Chemistry for the 21st Century' Monograph, IUPAC Monograph Series, edited by T. M. Letcher, (Oxford: Blackwell Science), pp. 187-195.
13. Frisch, M. J. et al. 1995, Gaussian 94, Revision E.2, (Pittsburgh PA: Gaussian, Inc.).
14. Woon, D. E., and Dunning, Jr., T. H., 1993, J. chem. Phys., 98, 1358.
15. Møller, Chr., and Plesset, M. S., 1934, Phys. Rev., 46, 618.
16. Aziz, R. A., 1993, J. Chem. Phys., 99, 4518.
17. Duijneveldt, F. B., 1994, Molecular Interactions, edited by S. Schreiner, (Chichester: John Wiley & Sons), pp. 81-104.
18. ČÍŽek, J., 1969, Adv. Chem. Phys., 14, 35.
19. Pople, J. A., Head-Gordon, M., and Raghavachari, K., 1987, J. chem. Phys. 87, 5968.
20. Boys, S. F., and Bernardi, F., 1970, Molec. Phys., 19, 553.
21. Wilson, A. K., and Dunning, Jr., T. H. 1993, J. chem. Phys., 106, 8718.
22. Kendall, R. A., Dunning, Jr., T. H., and Harrison, R. J., 1992, J. chem. Phys., 96, 6796.
23. Sczcȩsńiak, M. M., and Chałalsiński, G., 1995, Molecular Interactions, edited by S. Schreiner (Chichester: John Wiley & Sons), pp. 45-80.
24. Ermakova, E., Solca, J., Steinebrunner, G., and Huber, H., 1998, Chem. Eur. J., 4, 377.
25. Axilrod, B. M., and Teller, E., 1943, J. chem. Phys., 11, 299.
26. Kumar, A., and Meath, W. J., 1985, Molec. Phys., 54, 823.
27. Anta, J. A., Lomb, E., and Lombadero, M., 1997, Phys. Rev. E, 55, 2707.
28. van der Hoef, M. A., and Madden, P. A., 1999, J. chem. Phys., 111, 1520.
29. Marcelli, G., and Sadus, R. J., 1999, J. chem. Phys., 111, 1533.
30. Sadus, R. J., 1998, Fluid Phase Equilibria, 144, 351.
31. Rittger, E., 1992, Comput. Phys. Commun., 67, 412.
32. Aziz, R. A., and Slaman, M. J., 1989, Chem. Phys., 130, 187.
33. Hall, K. R., (editor in chief), 1972, TRC Thermodynamic Tables -- Non-Hydrocarbons, (The Texas A&M University: Thermodynamic Research Center), pp. h-60-61, h-70.
34. Angus, S., and Armstrong, B., 1971, International Thermodynamic Tables of the Fluid State: Argon, IUPAC
35. Yarnell, J. L., Katz, M. J., and Wenzel, R. G., 1973, Phys. Rev. A, 7, 2130.
36. Landolt-Börnstein, 1960, II. Band, 2. Teil (a) (Berlin: Springer Verlag), pp. 4, 10.
37. Landolt-Börnstein, 1960, II. Band, 2. Teil (a) (Berlin: Springer Verlag), p. 186.
38. Crommelin, C. A., Mathias, E., 1924, Proceedings of the International Congress of Refrigeration, 4th vol.:1, p. 99.
39. Rao, R. V. G., and Joarder, R. N., 1977, Indian J. pure appl. Phys., 15, 599.
40. Grilly, E. R., 1962, Cryogenics (London), 2, 226.