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Proton momentum distribution in water: an open path integral molecular dynamics study

J. Chem. Phys. 126, 234504 (2007); doi:10.1063/1.2745291

Published 18 June 2007

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Joseph A. Morrone and Varadharajan Srinivasan
Department of Chemistry, Princeton University, Princeton, New Jersey 08544

Daniel Sebastiani
Department of Spectroscopy, Max-Planck-Institut fur Polymerforschung, 10 Ackermannweg, D 55128 Mainz, Germany

Roberto Car
Department of Chemistry, Princeton University, Princeton, New Jersey 08544 and Princeton Institute for the Science and Technology of Materials, Princeton University, Princeton, New Jersey 08544
Recent neutron Compton scattering experiments have detected the proton momentum distribution in water. The theoretical calculation of this property can be carried out via “open” path integral expressions. In this work, present an extension of the staging path integral molecular dynamics method, which is then employed to calculate the proton momentum distributions of water in the solid, liquid, and supercritical phases. We utilize a flexible, single point charge empirical force field to model the system's interactions. The calculated momentum distributions depict both agreement and discrepancies with experiment. The differences may be explained by the deviation of the force field from the true interactions. These distributions provide an abundance of information about the environment and interactions surrounding the proton. ©2007 American Institute of Physics
History: Received 15 March 2007; accepted 7 May 2007; published 18 June 2007
Permalink: http://link.aip.org/link/?JCPSA6/126/234504/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.25.Em
    Structure of molecular liquids
  • 61.20.Ja
    Computer simulation of liquid structure
  • 78.70.-g
    Interactions of particles and radiation with condensed matter
  • YEAR: 2007

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ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (68)
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For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. J. Mayers, G. F. Reiter, and P. Platzman, J. Mol. Struct. 615, 275 (2002).
  2. G. F. Reiter, J. Mayers, and J. Noreland, Phys. Rev. B 65, 104305 (2002).
  3. G. Reiter, J. Mayers, and P. Platzman, Phys. Rev. Lett. 89, 135505 (2002).
  4. G. F. Reiter, J. C. Li, J. Mayers, T. Abdul-Redah, and P. Platzman, Braz. J. Phys. 34, 142 (2004).
  5. C. Andreani, D. Colognesi, J. Mayers, G. F. Reiter, and R. Senesi, Adv. Phys. 54, 377 (2005).
  6. G. Reiter, J. Mayers, and T. Abdul-Redah, Z. Phys. B: Condens. Matter 385, 234 (2006).
  7. G. Reiter, C. J. Burnham, D. Homouz, P. Platzman, J. Mayers, T. Abdul-Redah, A. P. Moravsky, and J. C. Li, Phys. Rev. Lett. 97, 247801 (2006).
  8. D. M. Ceperley and E. L. Pollock, Phys. Rev. Lett. 56, 351 (1986).
  9. D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995).
  10. M. E. Tuckerman, B. J. Berne, G. J. Martyna, and M. L. Klein, J. Chem. Phys. 99, 2796 (1993).
  11. J. Lobaugh and G. A. Voth, J. Chem. Phys. 106, 2400 (1997).
  12. C. J. Burnham, G. F. Reiter, T. Abdul-Redah, H. Reichert, and H. Dosch, Phys. Chem. Chem. Phys. 34, 3966 (2006).
  13. R. P. Fenyman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
  14. D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4078 (1981).
  15. M. P. Allen and D. J. Tildelsley, Computer Simulation of Liquids (Oxford, New York, 1987).
  16. D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd ed. (Academic, New York, 2002).
  17. M. G. Martin, B. Chen, and J. I. Siepmann, J. Chem. Phys. 108, 3383 (1998).
  18. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 114, 9337 (2001).
  19. R. W. Hall and B. J. Berne, J. Chem. Phys. 81, 3641 (1984).
  20. E. L. Pollock and D. M. Ceperley, Phys. Rev. B 30, 2555 (1984).
  21. M. Sprik, M. L. Klein, and D. Chandler, J. Chem. Phys. 83, 3942 (1985).
  22. M. Sprik, M. L. Klein, and D. Chandler, Phys. Rev. B 31, 4234 (1985).
  23. S. Nose, J. Chem. Phys. 81, 511 (1984).
  24. S. Nose, Mol. Phys. 52, 255 (1984).
  25. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
  26. G. J. Martyna, M. L. Klein, and M. E. Tuckerman, J. Chem. Phys. 97, 2635 (1992).
  27. G. J. Martyna, M. E. Tuckerman, D. J. Tobias, and M. L. Klein, Mol. Phys. 87, 1117 (1996).
  28. M. E. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992).
  29. H. J. C. Berendson, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, Intermolecular Forces (Reidel, Dordrecht, 1981), p. 331.
  30. J. Cao and G. A. Voth, J. Chem. Phys. 99, 10070 (1993).
  31. J. Cao and G. A. Voth, J. Chem. Phys. 100, 5106 (1994).
  32. J. Cao and G. A. Voth, J. Chem. Phys. 101, 6157 (1994).
  33. J. Cao and G. A. Voth, J. Chem. Phys. 101, 6168 (1994).
  34. K. Kutchitsu and Y. Morino, Bull. Chem. Soc. Jpn. 38, 814 (1965).
  35. K. Toukan and A. Rahman, Phys. Rev. B 31, 2643 (1985).
  36. A. K. Soper and M. G. Philips, Chem. Phys. 107, 47 (1986).
  37. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. 106, 247 (1997).
  38. A. K. Soper, Chem. Phys. 258, 121 (2000).
  39. H. A. Stern and B. J. Berne, J. Chem. Phys. 115, 7622 (2001).
  40. D. Marx and M. Parrinello, Z. Phys. B: Condens. Matter 95, 143 (1994).
  41. D. Marx and M. Parrinello, J. Chem. Phys. 104, 4077 (1996).
  42. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, J. Chem. Phys. 104, 5579 (1996).
  43. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
  44. P. Ewald, Ann. Phys. (Leipzig) 64, 253 (1921).
  45. J. W. Perram, S. W. de Leeuw, and E. R. Smith, Proc. R. Soc. London, Ser. A 388, 177 (1983).
  46. G. S. Del Buono, P. J. Rossky, and J. Schnitker, J. Chem. Phys. 95, 3728 (1991).
  47. Wolfram Research Inc., MATHEMATICA, Version 5.2, 2005.
  48. C. J. Burnham, J. C. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. 110, 4566 (1999).
  49. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 1479 (2002).
  50. S. S. Xantheas, C. J. Burnham, and R. J. Harrison, J. Chem. Phys. 116, 1493 (2002).
  51. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 1500 (2002).
  52. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 5115 (2002).
  53. H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1996).
  54. H. R. Zelsmann, J. Mol. Struct. 350, 95 (1995).
  55. M. C. Bellissent, T. Tassaing, H. Zhao, D. Beysens, B. Guillot, and Y. Guissani, J. Chem. Phys. 107, 2942 (1997).
  56. T. Tassaing, M. C. Bellissent, B. Guillot, and Y. Guissani, Europhys. Lett. 42, 265 (1998).
  57. A. Botti, F. Bruni, A. Ricci, and A. K. Soper, J. Chem. Phys. 109, 3180 (1998).
  58. J. Marti, J. Chem. Phys. 110, 6876 (1999).
  59. J. Marti, Phys. Rev. E 61, 449 (2000).
  60. N. Yoshii, S. Miura, and S. Okazaki, Bull. Chem. Soc. Jpn. 72, 151 (1999).
  61. E. Guardia and J. Marti, Phys. Rev. E 69, 011502 (2004).
  62. M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew, and M. Parrinello, Phys. Rev. Lett. 85, 3245 (2000).
  63. M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew, and M. Parrinello, J. Chem. Phys. 115, 2219 (2001).
  64. D. McQuarrie, Statistical Mechanics (University Science Books, Sausalita, CA, 2000).
  65. F. N. Keutsch and R. J. Saykally, Proc. Natl. Acad. Sci. U.S.A. 98, 10533 (2001).
  66. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, Science 275, 817 (1997).
  67. D. Marx, M. E. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999).
  68. M. Benoit, D. Marx, and M. Parrinello, Nature (London) 392, 258 (1998).

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