A bond-order analysis of the mechanism for hydrated proton mobility in liquid water

Journal of Chemical Physics

Volumn 122, Issue 1, 2005, Pages

  Lapid, Hadas ^a,b   Agmon, Noam ^a,b   Petersen, Matt K ^b   Voth, Gregory A ^b  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND-ORDER ANALYSIS; MULTISCALE EMPIRICAL VALENCE-BOND METHODOLOGY; PROTON MOBILITY; SOLVATION SHELLS;

COMPLEXATION; COMPUTER SIMULATION; ELECTRON MOBILITY; HYDROGEN; HYDROGEN BONDS; WATER;

PROTONS;

EID: 22944484741     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1814973     Document Type: Article

References (38)

1. N. Agmon, Chem. Phys. Lett. 244, 456 (1995).
2. R. Vuilleumier and D. Borgis, Isr. J. Chem. 39, 457 (1999).
3. D. Zahn and J. Brickmann, Isr. J. Chem. 39, 469 (1999).
4. U. W. Schmitt and G. A. Voth, Isr. J. Chem. 39, 483 (1999).
5. N. Agmon, Isr. J. Chem. 39, 493 (1999).
6. T. E. Decoursey, Physiol. Rev. 83, 475 (2003).
7. M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Phys. Chem. 99, 5749 (1995).
8. D. Marx, M. E. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999).
9. P. W. Atkins, Physical Chemistry, 6th ed. (W. H. Freeman, New York, 1998).
10. A. Warshel and R. M. Weiss, J. Am. Chem. Soc. 102, 6218 (1980).
11. A. Warshel, J. Phys. Chem. 86, 2218 (1982).
12. J. Lobaugh and G. A. Voth, J. Chem. Phys. 104, 2056 (1996).
13. R. Vuilleumier and D. Borgis, J. Mol. Struct. 436-437, 555 (1997).
14. R. Vuilleumier and D. Borgis, J. Phys. Chem. B 102, 4261 (1998).
15. R. Vuilleumier and D. Borgis, J. Chem. Phys. 111, 4251 (1999).
16. U. W. Schmitt and G. A. Voth, J. Phys. Chem. B 102, 5547 (1998).
17. U. W. Schmitt and G. A. Voth, J. Chem. Phys. 111, 9361 (1999).
18. U. W. Schmitt and G. A. Voth, Chem. Phys. Lett. 329, 36 (2000).
19. T. J. F. Day, U. W. Schmitt, and G. A. Voth, J. Am. Chem. Soc. 122, 12027 (2000).
20. T. J. F. Day, A. V. Soudackov, M. Čuma, U. W. Schmitt, and G. A. Voth, J. Chem. Phys. 117, 5839 (2002).
21. M. A. Lill and V. Helms, J. Chem. Phys. 115, 7993 (2001).
22. S. Walbran and A. A. Kornyshev, J. Chem. Phys. 114, 10039 (2001).
23. A. A. Kornyshev, A. M. Kuznetsov, E. Spohr, and J. Ulstrup, J. Phys. Chem. B 107, 3351 (2003).
24. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120, 300 (2004).
25. C. Kobayashi, S. Saito, and I. Ohmine, J. Chem. Phys. 113, 9090 (2000).
26. A. W. Omta, M. F. Kropman, S. Woutersen, and H. J. Bakker, Science 301, 301 (2003).
27. N. Agmon, J. Chim. Phys. Phys.-Chim. Biol. 93, 1714 (1996).
28. It should be noted that the simplified EVB potentials (Ref. 22) and phenomenological stochastic proton hopping algorithms (Ref. 21) do not fully include this charge delocalization effect, so their underlying HB dynamics will be different.
29. I. Ohmine, J. Phys. Chem. 99, 6767 (1995).
30. I. Ohmine and S. Saito, Acc. Chem. Res. 32, 741 (1999).
31. B. D. Cornish and R. J. Speedy, J. Phys. Chem. 88, 1888 (1984).
32. L. Pauling, J. Am. Chem. Soc. 69, 542 (1947).
33. N. Agmon, J. Mol. Liq. 73/74, 513 (1997).
34. N. Agmon, Chem. Phys. Lett. 45, 343 (1977).
35. H. Alig, J. Lösel, and M. Trömel, Z. Kristallogr. 209, 18 (1994).
36. T. Steiner and W. Saenger, Acta Crystallogr., Sect. B: Struct. Sci. 50, 348 (1994).
37. See EPAPS Document No. E-JCPSA6-121-510446 for figures depicting all of the 25 PT events (in a format similar to Fig. 7). A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
38. E. W. Castner, Jr., Y. J. Chang, Y. C. Chu, and G. E. Walrafen, J. Chem. Phys. 102, 653 (1995).