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Magic numbers for classical Lennard‐Jones cluster heat capacities
1.T. L. Beck and R. S. Berry, J. Chem. Phys. 88, 3910 (1988);
1.J. Jellinek, T. L. Beck, and R. S. Berry, J. Chem. Phys. 84, 2783 (1986)., J. Chem. Phys.
2.R. S. Berry, J. Jellinek, and G. Natanson, Phys. Rev. A 30, 919 (1984).
3.D. J. Wales and R. S. Berry, J. Chem. Phys. 92, 4283 (1990).
4.T. L. Beck, J. Jellinek, and R. S. Berry, J. Chem. Phys. 87, 545 (1987).
5.R. S. Berry, T. L. Beck, H. L. Davis, and J. Jellinek, in Advances in Chemical Physics, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1988), Vol. 70B, p. 75.
6.H. Matsuoka, T. Hirokawa, M. Matsui, and M. Doyama, Phys. Rev. Lett. 69, 297 (1992).
7.T. L. Beck and T. L. Marchioro II, J. Chem. Phys. 93, 1347 (1990).
8.J. E. Adams and R. M. Stratt, J. Chem. Phys. 93, 1332 (1990).
9.J. E. Adams and R. M. Stratt, J. Chem. Phys. 93, 1632 (1990).
10.M. Bixon and J. Jortner, J. Chem. Phys. 91, 1631 (1989).
11.I. L. Garzón and M. Avalos Borja, and Estela Blaisten-Borojas, Phys. Rev. B 40, 4749 (1989).
12.J. D. Honeycutt and H. C. Andersen, J. Phys. Chem. 91, 4950 (1987).
13.N. Quirke and P. Sheng, Chem. Phys. Lett. 110, 63 (1984).
14.R. D. Etters and J. B. Kaelberer, J. Chem. Phys. 66, 5112 (1977);
14.J. B. Kaelberer and R. D. Etters, J. Chem. Phys. 66, 3233 (1977)., J. Chem. Phys.
15.R. D. Etters and J. B. Kaelberer, Phys. Rev. A 11, 1068 (1975).
16.C. L. Briant and J. J. Burton, J. Chem. Phys. 63, 2045 (1975).
17.J. K. Lee, J. A. Barker, and F. F. Abraham, J. Chem. Phys. 58, 3166 (1973).
18.D. L. Freeman and J. D. Doll, J. Chem. Phys. 82, 462 (1985).
19.D. Eichenauer and R. J. Le Roy, Phys. Rev. Lett. 57, 2920 (1986).
20.J. Farges, M. F. de Feraudy, B. Raoult, and G. Torchet, J. Chem. Phys. 78, 5067 (1983).
21.O. Echt, K. Sattler, and R. Recknagel, Phys. Rev. Lett. 47, 1121 (1981).
22.N. Metropolis, A. Rosenbluth, M. N. Rosenbluth, A. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
23.J. P. Valleau and S. G. Whittington, in Statistical Mechanics, edited by B. J. Berne (Plenum, New York, 1977), Chap. 4, p. 145.
24.M. H. Kalos and P. A. Whitlock, Monte Carlo Methods (Wiley, New York, 1986), Chap. 3, pp. 73–83.
25.M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
26.J. M. Haile, Molecular Dynamics Simulation: Elementary Methods (Wiley-Interscience, New York, 1992).
27.R. W. Hockney and J. W. Eastwood, Computer Simulation using Particles (Adam-Hilger, Bristol, 1988).
28.D. G. Vlachos, L. D. Schmidt, and R. Aris, J. Chem. Phys. 96, 6880 (1992);
28.D. G. Vlachos, L. D. Schmidt, and R. Aris, 96, 6891 (1992)., J. Chem. Phys.
29.For reviews of recent work, see J. D. Doll, D. L. Freeman and T. L. Beck, in Advances in Chemical Physics, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1990), Vol. 78, p. 61;
29.D. L. Freeman and J. D. Doll, in Advances in Chemical Physics, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1988), Vol. 70B, p. 139;
29.B. J. Berne and D. Thirumalai, Annu. Rev. Phys. Chem. 37, 401 (1986).
30.J. A. Northby, J. Chem. Phys. 87, 6166 (1987).
31.M. R. Hoare and P. Pal, Adv. Phys. 20, 161 (1971).
32.C. D. Maranas and C. A. Floudas, J. Chem. Phys. 97, 7667 (1992).
33.C. J. Tsai and K. D. Jordan, J. Chem. Phys. 99, 6957 (1993).
34.H. L. Davis, J. Jellinek, and R. S. Berry, J. Chem. Phys. 86, 6456 (1987).
35.P. Labastie and R. L. Whetten, Phys. Rev. Lett. 65, 1567 (1990).
36.V. V. Nauchitel and A. J. Pertsin, Mol. Phys. 40, 1341 (1980).
37.J. Cao and B. J. Berne, J. Chem. Phys. 92, 1980 (1990).
38.D. D. Frantz, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 93, 2769 (1990).
39.Gustavo E. Lopez and David L. Freeman, J. Chem. Phys. 98, 1428 (1993).
40.C. J. Tsai and K. D. Jordan, J. Chem. Phys. 95, 3850 (1991).
41.M. A. Strozak, G. E. Lopez, and D. L. Freeman, J. Chem. Phys. 97, 4445 (1992).
42.See, A. M. Ferrenberg and R. H. Swendsen, Comput. Phys. 3(5), 101 (1989), and references therein.
43.D. D. Frantz, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 97, 5713 (1992).
44.Distributions were typically used until the jump acceptance dropped down to about 10%, although the values were often greater for the wider distributions in the high temperature dissociation region and lower for the narrower distributions in the low temperature solid region.
45.Calculations for cluster sizes were performed on a DECstation 5000/200 Unix workstation equipped with 16 Mb of RAM. The memory was upgraded to 64 Mb for clusters and then upgraded again to 96 Mb for clusters Calculations for cluster sizes 22, and 24 were performed on a DEC Alpha 3000/500 AXP equipped with 196 Mb of RAM. Calculations for cluster sizes and 23 were performed on a DEC Alpha 3000/300L AXP equipped with 32 Mb of RAM.
46.The Savitsky-Golay algorithm was used for the data smoothing, and two-dimensional cubic splines were used for the interpolation. These routines are implemented in the MS-DOS graphics software package Axum, version 3.0. Different fits were obtained by using different smoothing orders, corresponding to 7, 9, 11, or 13 surrounding data points being used to fit each point.
47.The self-diffusion constants as functions of temperature differed substantially from those obtained from molecular dynamics calculations by Beck and Marchioro (Ref 7) by their lack of a sharp rise in the transition region. A subsequent instantaneous normal mode analysis by Adams and Stratt (Ref. 9) using an expression for the diffusion constant that was more sensitive to the low frequency part of the phonon spectrum gave results that were in agreement with the molecular dynamics calculations. The curves for and remained very much alike.
48.Because the J-walking runs were started at high temperatures from random configurations, and the temperatures were decreased in small increments down to zero, the simulations also served as global minimization calculations, akin to simulated annealing. In all cases, the lowest energy configuration obtained with J-walking was the same as that reported in Refs. 30 and 32.
49.The bimodal distributions that were obtained from the molecular dynamics simulations by Berry and co-workers for clusters showing coexistence were calculated from bins of short time averaged values instead of from instantaneous values, as in this work.
50.R. M. Stratt (private communication).
51.R. S. Berry (private communication).
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