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Analysis of cooperativity and localization for atomic rearrangements

J. Chem. Phys. 121, 6689 (2004); doi:10.1063/1.1794653

Issue Date: 8 October 2004

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Semen A. Trygubenko and David J. Wales
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom
We propose measures of localization and cooperativity for the analysis of atomic rearrangements. We show that for both clusters and bulk material cooperative rearrangements usually have significantly lower barriers than uncooperative ones, irrespective of the degree of localization. We also find that previous methods used to sample stationary points are biased towards rearrangements of particular types. Linear interpolation between local minima in double-ended transition state searches tends to produce cooperative rearrangements, while random perturbations of all the coordinates, as sometimes used in single-ended searches, have the opposite effect. ©2004 American Institute of Physics.
History: Received 8 June 2004; accepted 27 July 2004
Permalink: http://link.aip.org/link/?JCPSA6/121/6689/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Md
    Perturbation theory (atoms and molecules)
  • 34.20.Gj
    Intermolecular and atom–molecule potentials and forces
  • 36.40.Mr
    Spectroscopy and geometrical structure of atomic and molecular clusters
  • 33.15.Bh
    General molecular conformation and symmetry; stereochemistry
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2004

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (54)
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  1. D. J. Wales, Energy Landscapes: Applications to Clusters, Biomolecules and Glasses (Cambridge University, Cambridge, 2003).
  2. J. N. Murrell and K. J. Laidler, Trans. Faraday Soc. 64, 371 (1968).
  3. D. J. Wales and J. P. K. Doye, J. Chem. Phys. 119, 12409 (2003).
  4. J. P. K. Doye and D. J. Wales, J. Chem. Phys. 116, 3777 (2002).
  5. F. H. Stillinger, Phys. Rev. E 59, 48 (1999).
  6. F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982).
  7. F. H. Stillinger and T. A. Weber, Science 225, 983 (1984).
  8. S. A. Trygubenko and D. J. Wales, J. Chem. Phys. 120, 2082 (2004).
  9. G. Henkelman, G. Johannesson, and H. Jónsson, in Progress in Theoretical Chemistry and Physics, edited by S. D. Schwartz (Kluwar Academic, Dordrecht, 2000), p. 269.
  10. G. M. Crippen and H. A. Scheraga, Arch. Biochem. Biophys. 144, 462 (1971).
  11. J. Pancí[r-hacek], Collect. Czech. Chem. Commun. 40, 1112 (1974).
  12. R. L. Hilderbrandt, Comput. Chem. (Oxford) 1, 179 (1977).
  13. C. J. Cerjan and W. H. Miller, J. Chem. Phys. 75, 2800 (1981).
  14. J. Simons, P. Jørgenson, H. Taylor, and J. Ozment, J. Phys. Chem. 87, 2745 (1983).
  15. A. Banerjee, N. Adams, J. Simons, and R. Shepard, J. Phys. Chem. 89, 52 (1985).
  16. J. Baker, J. Comput. Chem. 7, 385 (1986).
  17. D. J. Wales, J. Chem. Phys. 101, 3750 (1994).
  18. D. J. Wales and J. Uppenbrink, Phys. Rev. B 50, 12342 (1994).
  19. L. J. Munro and D. J. Wales, Faraday Discuss. 106, 409 (1997).
  20. L. J. Munro and D. J. Wales, Phys. Rev. B 59, 3969 (1999).
  21. Y. Kumeda, L. J. Munro, and D. J. Wales, Chem. Phys. Lett. 341, 185 (2001).
  22. D. J. Wales and T. R. Walsh, J. Chem. Phys. 105, 6957 (1996).
  23. H. Jónsson, G. Mills and W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998), p. 385.
  24. G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000).
  25. L. Xie, H. Liu, and W. Yang, J. Chem. Phys. 120, 8039 (2004).
  26. B. Peters, A. Heyden, A. T. Bell, and A. Chakraborty, J. Chem. Phys. 120, 7877 (2004).
  27. R. Crehuet and M. J. Field, J. Chem. Phys. 118, 9563 (2003).
  28. R. E. Leone and P. von R. Schleyer, Angew. Chem., Int. Ed. Engl. 9, 860 (1970).
  29. H. Eyring, Chem. Rev. (Washington, D.C.) 17, 65 (1935).
  30. M. G. Evans and M. Polanyi, Trans. Faraday Soc. 31, 875 (1935).
  31. K. J. Laidler, Chemical Kinetics (Harper & Row, New York, 1987).
  32. P. G. Mezey, Theor. Chim. Acta 58, 309 (1981).
  33. T. F. Middleton and D. J. Wales, Phys. Rev. B 64, 024205 (2001).
  34. D. J. Wales, Mol. Phys. 100, 3285 (2002).
  35. P. Maragakis, S. A. Andreev, Y. Brumer, D. R. Reichman, and E. Kaxiras, J. Chem. Phys. 117, 4651 (2002).
  36. S. Sastry, P. G. Debenedetti, and F. H. Stillinger, Nature (London) 393, 554 (1998).
  37. S. D. Stoddard and J. Ford, Phys. Rev. A 8, 1504 (1973).
  38. M. Vogel, B. Doliwa, A. Heuer, and S. C. Glotzer, J. Chem. Phys. 120, 4404 (2004).
  39. M. Arndt, R. Stannarius, H. Groothues, E. Hempel, and F. Kremer, Phys. Rev. Lett. 79, 2077 (1997).
  40. L. Berthier, Phys. Rev. E 69, 020201(R) (2004).
  41. D. J. Wales, Science 293, 2013 (2001).
  42. T. Bogdan and D. Wales, J. Chem. Phys. 120, 11090 (2004).
  43. M. G. Bulmer, Principles of Statistics (Dover, New York, 1979).
  44. F. H. Stillinger and T. A. Weber, Phys. Rev. A 28, 2408 (1983).
  45. K. D. Ball, R. S. Berry, R. E. Kunz, F. Y. Li, A. Proykova, and D. J. Wales, Science 271, 963 (1996).
  46. D. J. Wales, Mol. Phys. (in press).
  47. See http://www-wales.ch.cam.ac.uk/~sat39/ExtremeRearrangement/LJ75/2atom.html (2004).
  48. D. J. Wales and J. P. K. Doye, J. Phys. Chem. 101, 5111 (1997).
  49. F. Jensen, J. Chem. Phys. 102, 6706 (1995).
  50. Y. Gebremichael, M. Vogel, and S. C. Glotzer, J. Chem. Phys. 120, 4415 (2004).
  51. T. S. Jain and J. J. de Pablo, J. Chem. Phys. 120, 9371 (2004).
  52. T. F. Middleton and D. J. Wales, J. Chem. Phys. 118, 4583 (2003).
  53. B. Doliwa and A. Heuer, Phys. Rev. E 67, 031506 (2003).
  54. A. Saksaengwijit, B. Doliwa, and A. Heuer, J. Phys.: Condens. Matter 15, S1237 (2003).

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