Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study

Physical Review Letters

Volumn 103, Issue 23, 2009, Pages

  Berkelbach, Timothy C ^a   Lee, Hee Seung ^b   Tuckerman, Mark E ^c  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b UNIVERSITY OF NORTH CAROLINA WILMINGTON   (United States)

^c NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CONCERTED MECHANISM; FIRST-PRINCIPLES; HYDRATED PROTONS; HYDRONIUMS; MOLECULAR DYNAMICS CALCULATION; PROTON SHUTTLE; RECEIVING WATERS; STRUCTURAL DIFFUSION; TRANSPORT MECHANISM; TRANSPORT PROCESS; WATER MOLECULE;

BINDING SITES; HYDRATES; HYDROGEN; MOLECULAR DYNAMICS; MOLECULES; PROTONS;

HYDROGEN BONDS;

EID: 70849128249     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.103.238302     Document Type: Article

References (38)

1. M. Eigen, Angew. Chem. 3, 1 (1964). ANCEAD 0044-8249 10.1002/anie. 196400011
2. K.D. Kreuer, Chem. Rev. 104, 4637 (2004). CHREAY 0009-2665 10.1021/cr020715f
3. C.A. Wraight, Biochim. Biophys. Acta 1757, 886 (2006). BBACAQ 0006-3002 10.1016/j.bbabio.2006.06.017
4. D. Marx, Chem. Phys. Chem. 7, 1848 (2006). CPCHFT 1439-4235 10.1002/cphc.200600128
5. G.A. Voth, Acc. Chem. Res. 39, 143 (2006). ACHRE4 0001-4842 10.1021/ar0402098
6. B. Roux, Acc. Chem. Res. 35, 366 (2002). ACHRE4 0001-4842 10.1021/ar010028v
7. M.E. Tuckerman, J. Chem. Phys. 103, 150 (1995). JCPSA6 0021-9606 10.1063/1.469654
8. M.E. Tuckerman, J. Phys. Chem. 99, 5749 (1995). JPCHAX 0022-3654 10.1021/j100016a003
9. N. Agmon, Chem. Phys. Lett. 244, 456 (1995). CHPLBC 0009-2614 10.1016/0009-2614(95)00905-J
10. D. Marx, Nature (London) NATUAS 0028-0836 397, 601 (1999). 10.1038/17579
11. T.J.F. Day, U.W. Schmitt, and G.A. Voth, J. Am. Chem. Soc. 122, 12027 (2000). JACSAT 0002-7863 10.1021/ja002506n
12. H. Lapid, J. Chem. Phys. 122, 014506 (2005). JCPSA6 0021-9606 10.1063/1.1814973
13. A. Chandra, M.E. Tuckerman, and D. Marx, Phys. Rev. Lett. 99, 145901 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.145901
14. O. Markovitch, J. Phys. Chem. B 112, 9456 (2008). JPCBFK 1520-6106 10.1021/jp804018y
15. P.M. Kiefer and J.T. Hynes, J. Phys. Chem. A 108, 11793 (2004). JPCAFH 1089-5639 10.1021/jp040497p
16. K.J. Tielrooij, Phys. Rev. Lett. 102, 198303 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.198303
17. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
18. Y. Liu, D.A. Yarne, and M.E. Tuckerman, Phys. Rev. B PRBMDO 0163-1829 68, 125110 (2003). 10.1103/PhysRevB.68.125110
19. H.S. Lee and M.E. Tuckerman, J. Phys. Chem. A 110, 5549 (2006). JPCAFH 1089-5639 10.1021/jp0570770
20. H.S. Lee and M.E. Tuckerman, J. Chem. Phys. 125, 154507 (2006). JCPSA6 0021-9606 10.1063/1.2354158
21. H.S. Lee and M.E. Tuckerman, J. Chem. Phys. 126, 164501 (2007). JCPSA6 0021-9606 10.1063/1.2718521
22. J.G. Grossman, J. Chem. Phys. 120, 300 (2004). JCPSA6 0021-9606 10.1063/1.1630560
23. Y.A. Mantz, B. Chen, and G.J. Martyna, J. Phys. Chem. B 110, 3540 (2006). JPCBFK 1520-6106 10.1021/jp054789h
24. S. Woutersen and H.J. Bakker, Phys. Rev. Lett. 96, 138305 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.96.138305
25. A.D. Becke, Phys. Rev. A 38, 3098 (1988). PLRAAN 1050-2947 10.1103/PhysRevA.38.3098
26. C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B PRBMDO 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
27. N. Troullier and J.L. Martins, Phys. Rev. B PRBMDO 0163-1829 43, 1993 (1991). 10.1103/PhysRevB.43.1993
28. M. Tuckerman, A. Chandra, and D. Marx, Acc. Chem. Res. 39, 151 (2006). ACHRE4 0001-4842 10.1021/ar040207n
29. G.J. Martyna, M.E. Tuckerman, and M.L. Klein, J. Chem. Phys. 97, 2635 (1992). JCPSA6 0021-9606 10.1063/1.463940
30. M.E. Tuckerman, Comput. Phys. Commun. CPHCBZ 0010-4655 128, 333 (2000). 10.1016/S0010-4655(00)00077-1
31. B. Halle and G. Karlström, J. Chem. Soc., Faraday Trans. II 79, 1031 (1983).
32. S. Izvekov and G.A. Voth, J. Chem. Phys. 123, 044505 (2005). JCPSA6 0021-9606 10.1063/1.1961443
33. S. Meiboom, J. Chem. Phys. 34, 375 (1961). JCPSA6 0021-9606 10.1063/1.1700960
34. T. Steinel, J. Phys. Chem. A 108, 10957 (2004). JPCAFH 1089-5639 10.1021/jp046711r
35. S. Woutersen and H.J. Bakker, Phys. Rev. Lett. 83, 2077 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.83.2077
36. C.J. Fecko, Science 301, 1698 (2003). SCIEAS 0036-8075 10.1126/science.1087251
37. D. Laage and J.T. Hynes, Science 311, 832 (2006). SCIEAS 0036-8075 10.1126/science.1122154
38. D. Laage and J.T. Hynes, J. Phys. Chem. B 112, 14230 (2008). JPCBFK 1520-6106 10.1021/jp805217u