Liquid water: From symmetry distortions to diffusive motion

Accounts of Chemical Research

Volumn 45, Issue 1, 2012, Pages 63-73

  Agmon, Noam ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84855973742     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar200076s     Document Type: Article

References (57)

1. Finney, J. L. Water? What's so special about it? Philos. Trans. R. Soc. B 2004, 359, 1145-1165 (Pubitemid 39123209)
2. Malenkov, G. Liquid water and ices: Understanding the structure and physical properties J. Phys.: Condens. Matter 2009, 21 283101
3. Sciortino, F.; Geiger, A.; Stanley, H. E. Isochoric differential scattering functions in liquid water: The fifth neighbor as a network defect Phys. Rev. Lett. 1990, 65, 3452-3455
4. Sciortino, F.; Geiger, A.; Stanley, H. E. Effect of defects on molecular mobility in liquid water Nature 1991, 354, 218-221 (Pubitemid 21896817)
5. Sciortino, F.; Geiger, A.; Stanley, H. E. Network defects and molecular mobility in liquid water J. Chem. Phys. 1992, 96, 3857-3865
6. Geiger, A.; Kleene, M.; Paschek, D.; Rehtanz, A. Mechanisms of the molecular mobility of water J. Mol. Liq. 2003, 106, 131-146
7. 2O Chem. Phys. Lett. 2003, 379, 418-426
8. Ball, P. Water as an active constituent in cell biology Chem. Rev. 2008, 108, 74-108 (Pubitemid 351187472)
9. Agmon, N. Tetrahedral displacement: The molecular mechanism behind the Debye relaxation in water J. Phys. Chem. 1996, 100, 1072-1080 (Pubitemid 126789259)
10. Arkhipov, V. I.; Agmon, N. Relation between macroscopic and microscopic dielectric relaxation times in water dynamics Isr. J. Chem. 2003, 43, 363-371 (Pubitemid 38788265)
11. Lapid, H.; Agmon, N.; Petersen, M. K.; Voth, G. A. A bond-order analysis of the mechanism for hydrated proton mobility in liquid water J. Chem. Phys. 2005, 122 014506
12. Markovitch, O.; Agmon, N. The distribution of acceptor and donor hydrogen-bonds in bulk liquid water Mol. Phys. 2008, 106, 485-495 (Pubitemid 351534351)
13. Markovitch, O.; Agmon, N. Reversible geminate recombination of hydrogen-bonded water molecule pair J. Chem. Phys. 2008, 129 084505
14. Park, S.; Agmon, N. Multi-site reversible geminate reaction J. Chem. Phys. 2009, 130 074507
15. Gillespie, R. J.; Popelier, P. L. A. Chemical Bonding and Molecular Geometry: From Lewis to Electron Densities; Oxford University Press: New York, 2001.
16. Gillespie, R. J. Fifty years of the VSEPR model Coord. Chem. Rev. 2008, 252, 1315-1327
17. Ludwig, R. Water: From clusters to the bulk Angew. Chem., Int. Ed. 2001, 40, 1808-1827 (Pubitemid 32536752)
18. Laing, M. No rabbit ears on water J. Chem. Educ. 1987, 64, 124-128
19. Buckingham, A. D. The structure and properties of a water molecule. In Water and Aqueous Solutions; Neilson, G. W.; Enderby, J. E., Eds.; Adam Hilger: Bristol, U.K., 1986; pp 1-13.
20. Becke, A. D.; Edgecombe, K. E. A simple measure of electron localization in atomic and molecular systems J. Chem. Phys. 1990, 92, 5397-5403
21. Keutsch, F. N.; Saykally, R. J. Water clusters: Untangling the mysteries of the liquid, one molecule at a time Proc. Natl. Acad. Sci., U.S.A. 2001, 98, 10533-10540 (Pubitemid 32878656)
22. Tielrooij, K. J.; Garcia-Araez, N.; Bonn, M.; Bakker, H. J. Cooperativity in ion hydration Science 2010, 328, 1006-1009
23. Hura, G.; Sorenson, J. M.; Glaeser, R. M.; Head-Gordon, T. A high-quality X-ray scattering experiment on liquid water at ambient conditions J. Chem. Phys. 2000, 113, 9140-9148 (Pubitemid 32033380)
24. Korsunskii, V. I.; Naberukhin, Y. I. Does the concept of the ice-like structure of water agree with its radial distribution function? Zh. Strukt. Khim. 1980, 21, 76-81
25. Lee, H.-S.; Tuckerman, M. E. Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit J. Chem. Phys. 2006, 125 154507
26. Paesani, F.; Iuchi, S.; Voth, G. A. Quantum effects in liquid water from an ab initio -based polarizable force field J. Chem. Phys. 2007, 127 074506
27. Jedlovszky, P.; Brodholt, J. P.; Bruni, F.; Ricci, M. A.; Soper, A. K.; Vallauri, R. Analysis of the hydrogen-bonded structure of water from ambient to supercritical conditions J. Chem. Phys. 1998, 108, 8528-8540 (Pubitemid 128597363)
28. Kumar, R.; Schmidt, J. R.; Skinner, J. L. Hydrogen bonding definitions and dynamics in liquid water J. Chem. Phys. 2007, 126 204107
29. Hammerich, A. D.; Buch, V. An alternative near-neighbor definition of hydrogen bonding in water J. Chem. Phys. 2008, 128 111101
30. Henchman, R. H.; Irudayam, S. J. Topological hydrogen-bond definition to characterize the structure and dynamics of liquid water J. Phys. Chem. B 2010, 114, 16792-16810
31. Luzar, A.; Chandler, D. Hydrogen-bond kinetics in liquid water Nature 1996, 379, 55-57 (Pubitemid 126532744)
32. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of simple potential functions for simulating liquid water J. Chem. Phys. 1983, 79, 926-935
33. Sciortino, F.; Fornili, S. L. Hydrogen bond cooperativity in simulated water: Time dependence analysis of pair interactions J. Chem. Phys. 1989, 90, 2786-2792
34. Martí, J.; Padro, J. A.; Guanrdia, E. Molecular dynamics simulation of liquid water along the coexistence curve: Hydrogen bonds and vibrational spectra J. Chem. Phys. 1996, 105, 639-649 (Pubitemid 126747435)
35. Xu, H.; Stern, H. A.; Berne, B. J. Can water polarizability be ignored in hydrogen bond kinetics? J. Phys. Chem. B 2002, 106, 2054-2060 (Pubitemid 35276030)
36. Sutmann, G.; Vallauri, R. Dynamics of the hydrogen bond network in liquid water J. Mol. Liq. 2002, 98-99, 213-224 (Pubitemid 34448936)
37. Ren, P.; Ponder, J. W. Temperature and pressure dependence of the AMOEBA water model J. Phys. Chem. B 2004, 108, 13427-13437
38. Giguefre, P. A. The bifurcated hydrogen-bond model of water and amorphous ice J. Chem. Phys. 1987, 87, 4835-4839
39. Newton, M. D. Small water clusters as theoretical models for structural and kinetic properties of ice J. Phys. Chem. 1983, 87, 4288-4292
40. Bergman, D. L. Topological properties of the hydrogen-bond network in liquid water Chem. Phys. 2000, 253, 267-282
41. Rozas, I.; Alkorta, I.; Elguero, J. Bifurcated hydrogen bonds: Three-centered interactions J. Phys. Chem. A 1998, 102, 9925-9932 (Pubitemid 128576489)
42. Kaatze, U.; Behrends, R.; Pottel, R. Hydrogen network fluctuations and dielectric spectrometry of liquids J. Non-Cryst. Solids 2002, 305, 19-28 (Pubitemid 34552112)
43. Laage, D.; Hynes, J. T. A molecular jump mechanism of water reorientation Science 2006, 311, 832-835 (Pubitemid 43228843)
44. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint Chem. Rev. 1988, 88, 899-926
45. Ojamäe, L.; Hermansson, K. Ab initio study of cooperativity in water chains: Binding energies and anharmonic frequencies J. Phys. Chem. 1994, 98, 4271-4282
46. Tainter, C. J.; Pieniazek, P. A.; Lin, Y.-S.; Skinner, J. L. Robust three-body water simulation model J. Chem. Phys. 2011, 134 184501
47. n(n = 6-22, 28, 30) and identification of spectral contributions from different H-bond conformations in gaseous and liquid water J. Phys. Chem. A 2006, 110, 13388-13393 (Pubitemid 46196874)
48. Kühne, T. D.; Pascal, T. A.; Kaxiras, E.; Jung, Y. New insights into the structure of the vapor/water interface from large-scale first-principles simulations J. Phys. Chem. Lett. 2011, 2, 105-113
49. Ohmine, I. Liquid water dynamics: Collective motions, fluctuations, and relaxation J. Phys. Chem. 1995, 99, 6767-6776
50. Price, W. S.; Ide, H.; Arata, Y. Self-diffusion of supercooled water to 238 K using PGSE NMR diffusion measurements J. Phys. Chem. A 1999, 103, 448-450 (Pubitemid 129590573)
51. Smith, R. S.; Dohnálek, Z.; Kimmel, G. A.; Stevenson, K. P.; Kay, B. D. The self-diffusivity of amorphous solid water near 150 K Chem. Phys. 2000, 258, 291-305
52. Starr, F. W.; Nielsen, J. K.; Stanley, H. E. Hydrogen-bond dynamics for the extended simple point-charge model of water Phys. Rev. E 2000, 62, 579-587
53. Lee, H.-S.; Tuckerman, M. E. Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit J. Chem. Phys. 2007, 126 164501
54. Agmon, N.; Pines, E.; Huppert, D. Geminate recombination in proton-transfer reactions. II. Comparison of diffusional and kinetic schemes J. Chem. Phys. 1988, 88, 5631-5638
55. Agmon, N. Elementary steps in excited-state proton transfer J. Phys. Chem. A 2005, 109, 13-35 (Pubitemid 40121017)
56. Kim, H.; Shin, K. J. Exact solution of the reversible diffusion-influenced reaction for an isolated pair in three dimensions Phys. Rev. Lett. 1999, 82, 1578-1581 (Pubitemid 129646678)
57. Krissinel', E. B.; Agmon, N. Spherical symmetric diffusion problem J. Comput. Chem. 1996, 17, 1085-1098 (Pubitemid 126535438)