Development of reference states for use in absolute free energy calculations of atomic clusters with application to 55-atom Lennard-Jones clusters in the solid and liquid states

Journal of Chemical Physics

Volumn 113, Issue 9, 2000, Pages 3573-3590

  Amon, L M ^a   Reinhardt, W P ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; FOURIER TRANSFORMS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; PHASE TRANSITIONS; TEMPERATURE; THERMODYNAMIC PROPERTIES;

FINITE TIME VARIATION METHOD; LENNARD-JONES CLUSTERS; MOLECULAR SIMULATION; SUPERPOSITION HARMONIC APPROXIMATION;

FREE ENERGY;

EID: 0034271490     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1286808     Document Type: Article

References (60)

1. C. J. Tsai and K. D. Jordan, J. Phys. Chem. 97, 5208 (1993).
2. D. J. Wales and I. Ohmine, J. Chem. Phys. 98, 7245 (1993).
3. D. J. Wales and M. P. Hogdes, Chem. Phys. Lett. 286, 65 (1998).
4. L. S. Sremaniak, L. Perera, and M. L. Berkowitz, J. Chem. Phys. 105, 3715 (1996).
5. A. Khan, Chem. Phys. Lett. 217, 443 (1994).
6. P. Labastie and R. L. Whetten, Phys. Rev. Lett. 65, 1567 (1990).
7. H. Cheng, H. Li, R. L. Whetten, and R. S. Berry, Phys. Rev. A 46, 791 (1992).
8. F. Calvo and P. Labastie, Chem. Phys. Lett. 247, 395 (1995).
9. R. M. Lynden-Bell and D. J. Wales, J. Chem. Phys. 101, 1460 (1994).
10. D. J. Wales, Mol. Phys. 78, 151 (1993).
11. J. P. K. Doye and D. J. Wales, J. Chem. Phys. 102, 9673 (1995).
12. D. Frenkel and A. J. C. Ladd, J. Chem. Phys. 81, 3188 (1984).
13. L. A. Báez and P. Clancy, J. Chem. Phys. 103, 9477 (1995).
14. M. de Koning, A. Antonelli, and S. Yip, Phys. Rev. Lett. 83, 3973 (1999).
15. W. P. Reinhardt and J. E. Hunter III, J. Chem. Phys. 97, 1599 (1992).
16. U. C. Singh, F. K. Brown, P. A. Bash, and P. A. Kollman, J. Am. Chem. Soc. 109, 1607 (1987).
17. J. E. Hunter III, W. P. Reinhardt, and T. F. Davis, J. Chem. Phys. 99, 6856 (1993).
18. R. S. Berry, T. L. Beck, and H. L. Davis, Adv. Chem. Phys. 70B, 75 (1988).
19. J. Jellinek, T. L. Beck, and R. S. Berry, J. Chem. Phys. 84, 2783 (1986).
20. J. K. Lee, J. A. Barker, and F. F. Abraham, J. Chem. Phys. 58, 3166 (1973).
21. N. Metropolis et al., J. Chem. Phys. 21, 1087 (1953).
22. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford University Press, New York, 1987).
23. L. M. Amon, Ph.D. Thesis, University of Washington, 2000; M. A. Miller, L. M. Amon, and W. P. Reinhardt (in preparation).
24. L. M. Amon, Ph.D. Thesis, University of Washington, 2000; M. A. Miller, L. M. Amon, and W. P. Reinhardt (in preparation).
25. F. Calvo and P. Labastie, Eur. Phys. J. D 3, 229 (1998).
26. H. Goldstein, Classical Mechanics (Addison-Wesley, London, 1950).
27. M. R. Hoare and P. Pal, Adv. Phys. 20, 161 (1972).
28. A. C. Mackay, Acta Crystallogr. 15, 916 (1962).
29. F. H. Stillinger and D. K. Stillinger, J. Chem. Phys. 93, 6013 (1990).
30. J. P. K. Doye and D. J. Wales, J. Chem. Phys. 102, 9659 (1995).
31. C. J. Tsai and K. D. Jordan, J. Phys. Chem. 97, 5208 (1993).
32. D. J. Wales and I. Ohmine, J. Chem. Phys. 98, 7245 (1993).
33. D. J. Wales and M. P. Hogdes, Chem. Phys. Lett. 286, 65 (1998).
34. L. S. Sremaniak, L. Perera, and M. L. Berkowitz, J. Chem. Phys. 105, 3715 (1996).
35. A. Khan, Chem. Phys. Lett. 217, 443 (1994).
36. P. Labastie and R. L. Whetten, Phys. Rev. Lett. 65, 1567 (1990).
37. H. Cheng, H. Li, R. L. Whetten, and R. S. Berry, Phys. Rev. A 46, 791 (1992).
38. F. Calvo and P. Labastie, Chem. Phys. Lett. 247, 395 (1995).
39. R. M. Lynden-Bell and D. J. Wales, J. Chem. Phys. 101, 1460 (1994).
40. D. J. Wales, Mol. Phys. 78, 151 (1993).
41. J. P. K. Doye and D. J. Wales, J. Chem. Phys. 102, 9673 (1995).
42. D. Frenkel and A. J. C. Ladd, J. Chem. Phys. 81, 3188 (1984).
43. L. A. Báez and P. Clancy, J. Chem. Phys. 103, 9477 (1995).
44. M. de Koning, A. Antonelli, and S. Yip, Phys. Rev. Lett. 83, 3973 (1999).
45. W. P. Reinhardt and J. E. Hunter III, J. Chem. Phys. 97, 1599 (1992).
46. U. C. Singh, F. K. Brown, P. A. Bash, and P. A. Kollman, J. Am. Chem. Soc. 109, 1607 (1987).
47. J. E. Hunter III, W. P. Reinhardt, and T. F. Davis, J. Chem. Phys. 99, 6856 (1993).
48. R. S. Berry, T. L. Beck, and H. L. Davis, Adv. Chem. Phys. 70B, 75 (1988).
49. J. Jellinek, T. L. Beck, and R. S. Berry, J. Chem. Phys. 84, 2783 (1986).
50. J. K. Lee, J. A. Barker, and F. F. Abraham, J. Chem. Phys. 58, 3166 (1973).
51. N. Metropolis et al., J. Chem. Phys. 21, 1087 (1953).
52. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford University Press, New York, 1987).
53. L. M. Amon, Ph.D. Thesis, University of Washington, 2000;
54. M. A. Miller, L. M. Amon, and W. P. Reinhardt (in preparation).
55. F. Calvo and P. Labastie, Eur. Phys. J. D 3, 229 (1998).
56. H. Goldstein, Classical Mechanics (Addison-Wesley, London, 1950).
57. M. R. Hoare and P. Pal, Adv. Phys. 20, 161 (1972).
58. A. C. Mackay, Acta Crystallogr. 15, 916 (1962).
59. F. H. Stillinger and D. K. Stillinger, J. Chem. Phys. 93, 6013 (1990).
60. J. P. K. Doye and D. J. Wales, J. Chem. Phys. 102, 9659 (1995).