The nature of the hydrated excess proton in water

Nature

Volumn 397, Issue 6720, 1999, Pages 601-604

  Marx, Dominik ^a   Tuckerman, Mark E ^b   Hutter, Jürg ^a   Parrinello, Michele ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; PROTON; WATER;

ARTICLE; DIFFUSION; HYDRATION; HYDROGEN BOND; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM MECHANICS;

EID: 0033580290     PISSN: 00280836     EISSN: None     Source Type: Journal    
DOI: 10.1038/17579     Document Type: Article

References (40)

1. de Grotthuss, C. J. T. Sur la décomposition de l'eau et des corps que'lle tient en dissolution à l'aide de l'électricité galvanique. Ann. Chim. LVIII, 54-74 (1806).
2. Atkins, P. W. Physical Chemistry 6th edn, Ch. 24.8, 741 (Oxford Univ. Press, 1998).
3. Hückel, E. Theorie der Beweglichkeiten des Wasserstoff- und Hydroxylions in wässriger Lösung. Z. Elektrochem. 34, 546-562 (1928).
4. Stearn, A. E. & Eyring, J. The deduction of reaction mechanisms from the theory of absolute rates. J. Chem. Phys. 5, 113-124 (1937).
5. BernaL, J. D. & Fowler, R. H. A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions. J. Chem. Phys. 1, 515-548 (1933).
6. Wannier, G. Die Beweglichkeit des Wassertoff- und Hydroxylions in wäßriger Lösung. Ann. Phys. (Leipz.) 24, 545-590 (1935).
7. Huggins, M. L. Hydrogen bridges in ice and liquid water. J. Phys. Chem. 40, 723-731 (1936).
8. Wicke, E., Eigen, M. & Ackermann, Th. Über den Zustand des Protons (Hydroniumions) in wäßriger Lösung. Z. Phys. Chem. (N.F.) 1, 340-364 (1954).
9. Eigen, M. Proton transfer, acid-base catalysis and enzymatic hydrolysis. Angew. Chem. Int. Edn Engl. 3, 1-19 (1964).
10. 2. Z. Physik. Chem. (N.F.) 58, 225-245 (1968).
11. Zundel, G. in The Hydrogen Bond - Recent Developments in Theory and Experiments. II. Structure and Spectroscopy (eds Schuster, P., Zundel, G. & Sandorfy, C.) 683-766 (North-Holland, Amsterdam, 1976).
12. Marx, D. & Parrinello, M. Ab initio path-integral molecular dynamics. Z. Phys. B (Rapid Note) 95, 143-144 (1994).
13. Marx, D. & Parrinello, M. Ab initio path integral molecular dynamics: basic ideas. J. Chem. Phys. 104, 4077-4082 (1996).
14. Tuckerman, M. E., Marx, D., Klein, M. L. & Parrinello, M. Efficient and general algorithms for path integral Car-Parrinello molecular dynamics. J. Chem. Phys. 104, 5579-5588 (1996).
15. Cleland, W, W. & Kreevoy, M. M. Low-barrier hydrogen bonds and enzymic catalysis. Science 264, 1887-1890 (1994).
16. Tuckerman, M. E., Marx, D., Klein, M. L. & Parrinello, M. On the quantum nature of the shared proton in hydrogen bonds. Science 275, 817-820 (1997).
17. Guissani, Y., Guillot, B. & Bratos, S. The statistical mechanics of the ionic equilibrium of water: a computer simulation study. J. Chem. Phys. 88, 5850-5856 (1988).
18. Halley, J. W., Rustad, J. R. & Rahman, A. A polarizable, dissociating molecular dynamics model for liquid water. J. Chem. Phys. 98, 4110-4119 (1993).
19. Tuñón, I., Silla, E. & Bertrán, J. Proton solvation in liquid water. An ab initio study using the continuum model. J. Phys. Chem. 97, 5547-5552 (1993).
20. Laria, D., Ciccotti, G., Ferrario, M. & Kapral, R. Activation free energy for proton transfer in solution. Chem. Phys. 180, 181-189 (1994).
21. Komatsuzaki, T. & Ohmine, I. Energetics of proton transfer in liquid water. 1. Ab initio study for origin of many-body interaction and potential energy surfaces. Chem. Phys. 180, 239-269 (1994).
22. Wei, D. & Salahub, D. R. Hydrated proton clusters and solvent effects on the proton transfer barrier: a density functional study. J. Chem. Phys. 101, 7633-7643 (1994).
23. - ions in water. J. Phys. Chem. 99, 5749-5752 (1995); Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water. J. Chem. Phys. 103, 150-161 (1995).
24. - ions in water. J. Phys. Chem. 99, 5749-5752 (1995); Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water. J. Chem. Phys. 103, 150-161 (1995).
25. Lobaugh, I. & Voth, G. A. The quantum dynamics of an excess proton in water. J. Chem. Phys. 104, 2056-2069 (1996).
26. Ando, K. & Hynes, J. T. Molecular mechanism of HCl acid ionization in water: ab initio potential energy surfaces and Monte Carlo simulations. J. Phys. Chem. B 101, 10464-10478 (1997).
27. Schmidt, R. G. & Brickmann, J. Molecular dynamics simulation of the proton transport in water. Ber. Bunsenges. Phys. Chem. 101, 1816-1827 (1997).
28. Sagnella, D. E. & Tuckerman, M. E. An empirical valence bond model for proton transfer in water. J. Chem. Phys. 108, 2073-2073 (1998).
29. Vuilleumier, R. & Borgis, D. Quantum dynamics of an excess proton in water using an extended empirical valence-bond hamiltazies. J. Phys. Chem. B 102, 4261-4264 (1998).
30. Schmitt, U. W. & Voth, G. A. Multistate empirical valence bond model for proton transport in water. J. Phys. Chem. B 102, 5547-5551 (1998).
31. Billeter, S. R. & van Gunsteren, W. F. Protonizable water model for quantum dynamical simulations. J. Phys. Chem. A 102, 4669-4678 (1998).
32. Kochanski E., Kelterbaum, R., Klein, S., Rohmer, M. M. & Rahmouni, A. Decades of theoretical work on protonated hydrates. Adv. Quantum Chem. 28, 273-291 (1997).
33. Benoit, M., Marx, D. & Parrinello, M. Tunnelling and zero-point motion in high-pressure ice. Nature 392, 258-261 (1998).
34. Agmnon, N. The Grotthuss mechanism. Chem. Phys. Lett. 244, 456-462 (1995); Hydrogen bonds, water rotation and proton mobality. J. Chim. Phys. Phys.-Chim. Biol 93, 1714-1736 (1996).
35. Agmnon, N. The Grotthuss mechanism. Chem. Phys. Lett. 244, 456-462 (1995); Hydrogen bonds, water rotation and proton mobality. J. Chim. Phys. Phys.-Chim. Biol 93, 1714-1736 (1996).
36. Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38, 3098-3100 (1988).
37. Lee, C., Wang, W. & Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785-789 (1988).
38. Trosellier, N. & Martins, J. L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993-2006 (1991).
39. Sprik, M., Hutter, J, & Parrinello, M. Ab initio molecular dynamics simulation of liquid water: comparison of three gradient-corrected density functionals. J. Chem. Phys. 105, 1142-1152 (1996).
40. Oiamde L., Shavitt, I. & Singer, S. J. Potential models for simulations of the solvated proton in water. J. Chem. Phys. 109, 5547-5564 (1993).