Vibrational Spectroscopy and Dynamics of Water

Chemical Reviews

Volumn 116, Issue 13, 2016, Pages 7590-7607

  Perakis, Fivos ^a   Marco, Luigi De ^b,c   Shalit, Andrey ^d   Tang, Fujie ^e   Kann, Zachary R ^f   Kühne, Thomas D ^g   Torre, Renato ^h   Bonn, Mischa ⁱ   Nagata, Yuki ⁱ  

^a SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^c UNIVERSITY OF CHICAGO   (United States)

^d UNIVERSITY OF ZURICH   (Switzerland)

^e PEKING UNIVERSITY   (China)

^f UNIVERSITY OF WISCONSIN MADISON   (United States)

^g UNIVERSITY OF PADERBORN   (Germany)

^h UNIVERSITY OF FLORENCE   (Italy)

ⁱ MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX NETWORKS; DYNAMICS; HYDROGEN BONDS; INTERFEROMETRY; MOLECULES; OPTICAL KERR EFFECT; PHOTONS; SPECTROSCOPIC ANALYSIS; VIBRATIONAL SPECTROSCOPY;

FEMTOSECOND PUMP PROBES; HYDROGEN BOND NETWORKS; INFRARED AND RAMAN SPECTROSCOPY; INFRARED SPECTROSCOPIC STUDIES; NONLINEAR SPECTROSCOPIC TECHNIQUES; SPECTROSCOPIC STUDIES; STRUCTURE AND DYNAMICS; SUM FREQUENCY GENERATION;

TERAHERTZ SPECTROSCOPY;

EID: 84978379757     PISSN: 00092665     EISSN: 15206890     Source Type: Journal    
DOI: 10.1021/acs.chemrev.5b00640     Document Type: Review

References (175)

1. Rey, R.; Møller, K. B.; Hynes, J. T. Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy J. Phys. Chem. A 2002, 106, 11993-11996 10.1021/jp026419o
2. 2O. III. Spectral Diffusion, and Hydrogen-Bonding and Rotational Dynamics J. Chem. Phys. 2003, 118, 264-272 10.1063/1.1525802
3. Luzar, A.; Chandler, D. Hydrogen-Bond Kinetics in Liquid Water Nature 1996, 379, 55-57 10.1038/379055a0
4. Kumar, R.; Schmidt, J. R.; Skinner, J. L. Hydrogen Bonding Definitions and Dynamics in Liquid Water J. Chem. Phys. 2007, 126 204107 10.1063/1.2742385
5. Bakker, H. J.; Skinner, J. L. Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water Chem. Rev. 2010, 110, 1498-1517 10.1021/cr9001879
6. Ohno, K.; Okimura, M.; Akai, N.; Katsumoto, Y. The Effect of Cooperative Hydrogen Bonding on the OH Stretching-Band Shift for Water Clusters Studied by Matrix-Isolation Infrared Spectroscopy and Density Functional Theory Phys. Chem. Chem. Phys. 2005, 7, 3005-3014 10.1039/b506641g
7. Ceponkus, J.; Engdahl, A.; Uvdal, P.; Nelander, B. Structure and Dynamics of Small Water Clusters, Trapped in Inert Matrices Chem. Phys. Lett. 2013, 581, 1-9 10.1016/j.cplett.2013.06.046
8. 2O. II. Infrared Line Shapes and Vibrational Stokes Shift J. Chem. Phys. 2002, 117, 8847-8854 10.1063/1.1514652
9. Buch, V. Molecular Structure and OH-Stretch Spectra of Liquid Water Surface J. Phys. Chem. B 2005, 109, 17771-17774 10.1021/jp052819a
10. 2O Proc. Natl. Acad. Sci. U. S. A. 2007, 104, 14215-14220 10.1073/pnas.0701482104
11. Choi, J.-H.; Cho, M. Computational IR Spectroscopy of Water: OH Stretch Frequencies, Transition Dipoles, and Intermolecular Vibrational Coupling Constants J. Chem. Phys. 2013, 138 174108 10.1063/1.4802991
12. Zhang, C.; Khaliullin, R. Z.; Bovi, D.; Guidoni, L.; Kuehne, T. D. Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments J. Phys. Chem. Lett. 2013, 4, 3245-3250 10.1021/jz401321x
13. Zhang, C.; Guidoni, L.; Kuehne, T. D. Competing Factors on the Frequency Separation between the OH Stretching Modes in Water J. Mol. Liq. 2015, 205, 42-45 10.1016/j.molliq.2014.09.049
14. Baiz, C. R.; Reppert, M.; Tokmakoff, A. An Introduction to Protein 2D IR Spectroscopy. In Ultrafast Infrared Vibrational Spectroscopy; Fayer, M. D., Ed.; CRC Press: 2013.
15. Ganim, Z.; Chung, H. S.; Smith, A. W.; Deflores, L. P.; Jones, K. C.; Tokmakoff, A. Amide I Two-Dimensional Infrared Spectroscopy of Proteins Acc. Chem. Res. 2008, 41, 432-441 10.1021/ar700188n
16. Hamm, P.; Zanni, M. Concepts and Methods of 2D Infrared Spectroscopy; Cambridge University Press: New York, 2011.
17. Scatena, L. F.; Brown, M. G.; Richmond, G. L. Water at Hydrophobic Surfaces: Weak Hydrogen Bonding and Strong Orientation Effects Science 2001, 292, 908-912 10.1126/science.1059514
18. Mondal, J. A.; Nihonyanagi, S.; Yamaguchi, S.; Tahara, T. Structure and Orientation of Water at Charged Lipid Monolayer/Water Interfaces Probed by Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy J. Am. Chem. Soc. 2010, 132, 10656-10657 10.1021/ja104327t
19. Nagata, Y.; Mukamel, S. Vibrational Sum-Frequency Generation Spectroscopy at the Water/Lipid Interface: Molecular Dynamics Simulation Study J. Am. Chem. Soc. 2010, 132, 6434-6442 10.1021/ja100508n
20. Tian, C. S.; Shen, Y. R. Structure and Charging of Hydrophobic Material/Water Interfaces Studied by Phase-Sensitive Sum-Frequency Vibrational Spectroscopy Proc. Natl. Acad. Sci. U. S. A. 2009, 106, 15148-15153 10.1073/pnas.0901480106
21. Du, Q.; Freysz, E.; Shen, Y. R. Vibrational Spectra of Water Molecules at Quartz/Water Interfaces Phys. Rev. Lett. 1994, 72, 238-241 10.1103/PhysRevLett.72.238
22. Du, Q.; Superfine, R.; Freysz, E.; Shen, Y. R. Vibrational Spectroscopy of Water at the Vapor Water Interface Phys. Rev. Lett. 1993, 70, 2313-2316 10.1103/PhysRevLett.70.2313
23. (2) Spectra of an Isotopically Diluted Water Surface J. Am. Chem. Soc. 2011, 133, 16875-16880 10.1021/ja2053754
24. Hsieh, C.-S.; Okuno, M.; Hunger, J.; Backus, E. H. G.; Nagata, Y.; Bonn, M. Aqueous Heterogeneity at the Air/Water Interface Revealed by 2D-HD-SFG Spectroscopy Angew. Chem., Int. Ed. 2014, 53, 8146-8149 10.1002/anie.201402566
25. Nagata, Y.; Pool, R. E.; Backus, E. H. G.; Bonn, M. Nuclear Quantum Effects Affect Bond Orientation of Water at the Water-Vapor Interface Phys. Rev. Lett. 2012, 109 226101 10.1103/PhysRevLett.109.226101
26. Pieniazek, P. A.; Tainter, C. J.; Skinner, J. L. Surface of Liquid Water: Three-Body Interactions and Vibrational Sum-Frequency Spectroscopy J. Am. Chem. Soc. 2011, 133, 10360-10363 10.1021/ja2026695
27. Ishiyama, T.; Morita, A. Vibrational Spectroscopic Response of Intermolecular Orientational Correlation at the Water Surface J. Phys. Chem. C 2009, 113, 16299-16302 10.1021/jp9060957
28. Savolainen, J.; Ahmed, S.; Hamm, P. Two-Dimensional Raman-Terahertz Spectroscopy of Water Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 20402-20407 10.1073/pnas.1317459110
29. 2O Chem. Phys. Lett. 2006, 424, 66-70 10.1016/j.cplett.2006.04.051
30. Lindner, J.; Vohringer, P.; Pshenichnikov, M. S.; Cringus, D.; Wiersma, D. A.; Mostovoy, M. Vibrational Relaxation of Pure Liquid Water Chem. Phys. Lett. 2006, 421, 329-333 10.1016/j.cplett.2006.01.081
31. 2O J. Chem. Phys. 2010, 133 244504 10.1063/1.3516460
32. 2O Ice Ih J. Phys. Chem. B 2012, 116, 13821-13830 10.1021/jp3059239
33. Auer, B. M.; Skinner, J. L. IR and Raman Spectra of Liquid Water: Theory and Interpretation J. Chem. Phys. 2008, 128 224511 10.1063/1.2925258
34. Marx, D.; Parrinello, M. Ab Initio Path Integral Molecular Dynamics: Basic Ideas J. Chem. Phys. 1996, 104, 4077-4082 10.1063/1.471221
35. Kessler, J.; Elgabarty, H.; Spura, T.; Karhan, K.; Partovi-Azar, P.; Hassanali, A. A.; Kuehne, T. D. Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations J. Phys. Chem. B 2015, 119, 10079-10086 10.1021/acs.jpcb.5b04185
36. Spura, T.; John, C.; Habershon, S.; Kuehne, T. D. Nuclear Quantum Effects in Liquid Water from Path-Integral Simulations Using an Ab Initio Force-Matching Approach Mol. Phys. 2015, 113, 808-822 10.1080/00268976.2014.981231
37. Tukhvatullin, F. H.; Pogorelov, V. Y.; Jumabaev, A.; Hushvaktov, H. A.; Absanov, A. A.; Usarov, A. Polarized Components of Raman Spectra of O-H Vibrations in Liquid Water J. Mol. Liq. 2011, 160, 88-93 10.1016/j.molliq.2011.02.015
38. Sun, Q. Local Statistical Interpretation for Water Structure Chem. Phys. Lett. 2013, 568-569, 90-94 10.1016/j.cplett.2013.03.065
39. McCamant, D. W.; Kukura, P.; Yoon, S.; Mathies, R. A. Femtosecond Broadband Stimulated Raman Spectroscopy: Apparatus and Methods Rev. Sci. Instrum. 2004, 75, 4971-4980 10.1063/1.1807566
40. Loring, R. F.; Mukamel, S. Selectivity in Coherent Transient Raman Measurements of Vibrational Dephasing in Liquids J. Chem. Phys. 1985, 83, 2116-2128 10.1063/1.449302
41. Ford, T. A.; Falk, M. Hydrogen Bonding in Water and Ice Can. J. Chem. 1968, 46, 3579 10.1139/v68-591
42. Graener, H.; Seifert, G.; Laubereau, A. New Spectroscopy of Water Using Tunable Picosecond Pulses in the Infrared Phys. Rev. Lett. 1991, 66, 2092-2095 10.1103/PhysRevLett.66.2092
43. Golonzka, O.; Tokmakoff, A. Polarization-Selective Third-Order Spectroscopy of Coupled Vibronic States J. Chem. Phys. 2001, 115, 297-309 10.1063/1.1376144
44. Lee, K.-K.; Park, K.-H.; Park, S.; Jeon, S.-J.; Cho, M. Polarization-Angle-Scanning 2DIR Spectroscopy of Coupled Anharmonic Oscillators: A Polarization Null Angle Method J. Phys. Chem. B 2011, 115, 5456-5464 10.1021/jp1102274
45. Woutersen, S.; Emmerichs, U.; Bakker, H. J. Femtosecond Mid-IR Pump-Probe Spectroscopy of Liquid Water: Evidence for a Two-Component Structure Science 1997, 278, 658-660 10.1126/science.278.5338.658
46. Stenger, J.; Madsen, D.; Hamm, P.; Nibbering, E. T. J.; Elsaesser, T. Ultrafast Vibrational Dephasing of Liquid Water Phys. Rev. Lett. 2001, 87 027401 10.1103/PhysRevLett.87.027401
47. Fecko, C. J.; Eaves, J. D.; Loparo, J. J.; Tokmakoff, A.; Geissler, P. L. Ultrafast Hydrogen-Bond Dynamics in the Infrared Spectroscopy of Water Science 2003, 301, 1698-1702 10.1126/science.1087251
48. Loparo, J. J.; Fecko, C. J.; Eaves, J. D.; Roberts, S. T.; Tokmakoff, A. Reorientational and Configurational Fluctuations in Water Observed on Molecular Length Scales Phys. Rev. B: Condens. Matter Mater. Phys. 2004, 70 180201(R) 10.1103/PhysRevB.70.180201
49. Ramasesha, K.; Roberts, S. T.; Nicodemus, R. A.; Mandal, A.; Tokmakoff, A. Ultrafast 2D IR Anisotropy of Water Reveals Reorientation During Hydrogen-Bond Switching J. Chem. Phys. 2011, 135 054509 10.1063/1.3623008
50. Nienhuys, H. K.; van Santen, R. A.; Bakker, H. J. Orientational Relaxation of Liquid Water Molecules as an Activated Process J. Chem. Phys. 2000, 112, 8487-8494 10.1063/1.481451
51. 2O Proc. Natl. Acad. Sci. U. S. A. 2008, 105, 437-442 10.1073/pnas.0705792105
52. Ramasesha, K.; De Marco, L.; Mandal, A.; Tokmakoff, A. Water Vibrations Have Strongly Mixed Intra- and Intermolecular Character Nat. Chem. 2013, 5, 935-940 10.1038/nchem.1757
53. Woutersen, S.; Bakker, H. J. Resonant Intermolecular Transfer of Vibrational Energy in Liquid Water Nature 1999, 402, 507-509 10.1038/990058
54. Jimenez, R.; Fleming, G. R.; Kumar, P. V.; Maroncelli, M. Femtosecond Solvation Dynamics of Water Nature 1994, 369, 471-473 10.1038/369471a0
55. Yeremenko, S.; Pshenichnikov, M. S.; Wiersma, D. A. Hydrogen-Bond Dynamics in Water Explored by Heterodyne-Detected Photon Echo Chem. Phys. Lett. 2003, 369, 107-113 10.1016/S0009-2614(02)02001-8
56. 2 Chem. Phys. Lett. 1983, 98, 273-276 10.1016/0009-2614(83)87164-4
57. Waldeck, D.; Cross, A. J., Jr.; McDonald, D. B.; Fleming, G. R. Picosecond Pulse Induced Transient Molecular Birefringence and Dichroism J. Chem. Phys. 1981, 74, 3381-3387 10.1063/1.441491
58. Kalpouzos, C.; Lotshaw, W. T.; McMorrow, D.; Kenney-Wallace, G. A. Femtosecond Laser-Induced Kerr Responses in Liquid Carbon Disulfide J. Phys. Chem. 1987, 91, 2028-2030 10.1021/j100292a008
59. Palese, S.; Schilling, L.; Miller, R. J. D.; Staver, P. R.; Lotshaw, W. T. Femtosecond Optical Kerr Effect Studies of Water J. Phys. Chem. 1994, 98, 6308-6316 10.1021/j100076a013
60. Chang, Y. J.; Castner, E. W. Fast Responses from ''Slowly Relaxing'' Liquids: A Comparative Study of the Femtosecond Dynamics of Triacetin, Ethylene Glycol, and Water J. Chem. Phys. 1993, 99, 7289-7299 10.1063/1.465710
61. Torre, R.; Bartolini, P.; Righini, R. Structural Relaxation in Supercooled Water by Time-Resolved Spectroscopy Nature 2004, 428, 296-299 10.1038/nature02409
62. Taschin, A.; Bartolini, P.; Eramo, R.; Righini, R.; Torre, R. Evidence of Two Distinct Local Structures of Water from Ambient to Supercooled Conditions Nat. Commun. 2013, 4 2401 10.1038/ncomms3401
63. Taschin, A.; Bartolini, P.; Eramo, R.; Righini, R.; Torre, R. Optical Kerr Effect of Liquid and Supercooled Water: The Experimental and Data Analysis Perspective J. Chem. Phys. 2014, 141 084507 10.1063/1.4893557
64. Sonoda, M. T.; Vechi, S. M.; Skaf, M. S. A Simulation Study of the Optical Kerr Effect in Liquid Water Phys. Chem. Chem. Phys. 2005, 7, 1176-1180 10.1039/b417147k
65. Gotze, W.; Sjogren, L. Relaxation Processes in Supercooled Liquids Rep. Prog. Phys. 1992, 55, 241-376 10.1088/0034-4885/55/3/001
66. Ricci, M.; Wiebel, S.; Bartolini, P.; Taschin, A.; Torre, R. Time-Resolved Optical Kerr Effect Experiments on Supercooled Benzene and Test of Mode-Coupling Theory Philos. Mag. 2004, 84, 1491-1498 10.1080/14786430310001644251
67. Pratesi, G.; Bartolini, P.; Senatra, D.; Ricci, M.; Righini, R.; Barocchi, F.; Torre, R. Experimental Studies of the Ortho-Toluidine Glass Transition Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. 2003, 67 021505 10.1103/PhysRevE.67.021505
68. Ricci, M.; Bartolini, P.; Torre, R. Fast Dynamics of a Fragile Glass Former by Time-Resolved Spectroscopy Philos. Mag. B 2002, 82, 541-551 10.1080/13642810208223143
69. Torre, R.; Ricci, M.; Bartolini, P.; Dreyfus, C.; Pick, R. M. Time-Resolved Optical Kerr Effect in M-Toluidine: A Test of Mode-Coupling Theory Predictions Philos. Mag. B 1999, 79, 1897-1905 10.1080/13642819908223075
70. Winkler, K.; Lindner, J.; Bürsing, H.; Vöhringer, P. Ultrafast Raman-Induced Kerr-Effect of Water: Single Molecule Versus Collective Motions J. Chem. Phys. 2000, 113, 4674-4682 10.1063/1.1288690
71. Suzuki, Y.; Takasaki, Y.; Tominaga, Y.; Mishima, O. Low-Frequency Raman Spectra of Amorphous Ices Chem. Phys. Lett. 2000, 319, 81-84 10.1016/S0009-2614(00)00126-3
72. Nilsson, A.; Pettersson, L. G. M. Perspective on the Structure of Liquid Water Chem. Phys. 2011, 389, 1-34 10.1016/j.chemphys.2011.07.021
73. Nilsson, A.; Huang, C. C.; Pettersson, L. G. M. Fluctuations in Ambient Water J. Mol. Liq. 2012, 176, 2-16 10.1016/j.molliq.2012.06.021
74. Stanley, H. E., Ed. Liquid Polymorphism; Advances in Chemical Physics, Vol. 152; Rice, S. A.; Dinner, A. R., Series Eds.; Wiley: Hoboken, NJ, 2013; DOI 10.1002/9781118540350.
75. Hamm, P.; Lim, M. H.; Hochstrasser, R. M. Structure of the Amide I Band of Peptides Measured by Femtosecond Nonlinear-Infrared Spectroscopy J. Phys. Chem. B 1998, 102, 6123-6138 10.1021/jp9813286
76. Cho, M. Coherent Two-Dimensional Optical Spectroscopy Chem. Rev. 2008, 108, 1331-1418 10.1021/cr078377b
77. Shalit, A.; Perakis, F.; Hamm, P. Two-Dimensional Infrared Spectroscopy of Isotope-Diluted Low Density Amorphous Ice J. Phys. Chem. B 2013, 117, 15512-15518 10.1021/jp4053743
78. Perakis, F.; Hamm, P. Two-Dimensional Infrared Spectroscopy of Supercooled Water J. Phys. Chem. B 2011, 115, 5289-5293 10.1021/jp1092288
79. Perakis, F.; Widmer, S.; Hamm, P. Two-Dimensional Infrared Spectroscopy of Isotope-Diluted Ice Ih J. Chem. Phys. 2011, 134 204505 10.1063/1.3592561
80. Shalit, A.; Perakis, F.; Hamm, P. Communication: Disorder-Suppressed Vibrational Relaxation in Vapor-Deposited High-Density Amorphous Ice J. Chem. Phys. 2014, 140 151102 10.1063/1.4871476
81. Kwak, K.; Park, S.; Finkelstein, I. J.; Fayer, M. D. Frequency-Frequency Correlation Functions and Apodization in Two-Dimensional Infrared Vibrational Echo Spectroscopy: A New Approach J. Chem. Phys. 2007, 127 124503 10.1063/1.2772269
82. Lawrence, C. P.; Skinner, J. L. Ultrafast Infrared Spectroscopy Probes Hydrogen-Bonding Dynamics in Liquid Water Chem. Phys. Lett. 2003, 369, 472-477 10.1016/S0009-2614(02)02039-0
83. Loparo, J. J.; Roberts, S. T.; Tokmakoff, A. Multidimensional Infrared Spectroscopy of Water. II. Hydrogen Bond Switching Dynamics J. Chem. Phys. 2006, 125 194522 10.1063/1.2382896
84. Woutersen, S.; Emmerichs, U.; Nienhuys, H. K.; Bakker, H. J. Anomalous Temperature Dependence of Vibrational Lifetimes in Water and Ice Phys. Rev. Lett. 1998, 81, 1106-1109 10.1103/PhysRevLett.81.1106
85. Rao, C. N. R. Effect of Deuteration on Hydrogen Bonds J. Chem. Soc., Faraday Trans. 1 1975, 71, 980-983 10.1039/f19757100980
86. 2O Nature 2005, 434, 199-202 10.1038/nature03383
87. Nagata, Y.; Yoshimune, S.; Hsieh, C.-S.; Hunger, J.; Bonn, M. Ultrafast Vibrational Dynamics of Water Disentangled by Reverse Nonequilibrium Ab Initio Molecular Dynamics Simulations Phys. Rev. X 2015, 5 021002 10.1103/PhysRevX.5.021002
88. Nienhuys, H. K.; Woutersen, S.; van Santen, R. A.; Bakker, H. J. Mechanism for Vibrational Relaxation in Water Investigated by Femtosecond Infrared Spectroscopy J. Chem. Phys. 1999, 111, 1494-1500 10.1063/1.479408
89. Gale, G. M.; Gallot, G.; Hache, F.; Lascoux, N.; Bratos, S.; Leicknam, J. C. Femtosecond Dynamics of Hydrogen Bonds in Liquid Water: A Real Time Study Phys. Rev. Lett. 1999, 82, 1068-1071 10.1103/PhysRevLett.82.1068
90. De Marco, L.; Ramasesha, K.; Tokmakoff, A. Experimental Evidence of Fermi Resonances in Isotopically Dilute Water from Ultrafast Broadband IR Spectroscopy J. Phys. Chem. B 2013, 117, 15319-15327 10.1021/jp4034613
91. Lock, A. J.; Woutersen, S.; Bakker, H. J. Ultrafast Energy Equilibration in Hydrogen-Bonded Liquids J. Phys. Chem. A 2001, 105, 1238-1243 10.1021/jp003158e
92. Cringus, D.; Lindner, J.; Milder, M. T. W.; Pshenichnikov, M. S.; Vohringer, P.; Wiersma, D. A. Femtosecond Water Dynamics in Reverse-Micellar Nanodroplets Chem. Phys. Lett. 2005, 408, 162-168 10.1016/j.cplett.2005.04.020
93. Piatkowski, L.; Eisenthal, K. B.; Bakker, H. J. Ultrafast Intermolecular Energy Transfer in Heavy Water Phys. Chem. Chem. Phys. 2009, 11, 9033-9038 10.1039/b908975f
94. Steinel, T.; Asbury, J. B.; Zheng, J. R.; Fayer, M. D. Watching Hydrogen Bonds Break: A Transient Absorption Study of Water J. Phys. Chem. A 2004, 108, 10957-10964 10.1021/jp046711r
95. Nicodemus, R. A.; Corcelli, S. A.; Skinner, J. L.; Tokmakoff, A. Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy J. Phys. Chem. B 2011, 115, 5604-5616 10.1021/jp111434u
96. Stirnemann, G.; Laage, D. Communication: On the Origin of the Non-Arrhenius Behavior in Water Reorientation Dynamics J. Chem. Phys. 2012, 137 031101 10.1063/1.4737390
97. Fabbian, L.; Latz, A.; Schilling, R.; Sciortino, F.; Tartaglia, P.; Theis, C. Molecular Mode-Coupling Theory for Supercooled Liquids: Application to Water Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. 1999, 60, 5768-5777 10.1103/PhysRevE.60.5768
98. Laage, D.; Hynes, J. T. A Molecular Jump Mechanism of Water Reorientation Science 2006, 311, 832-835 10.1126/science.1122154
99. Laage, D.; Stirnemann, G.; Sterpone, F.; Hynes, J. T. Water Jump Reorientation: From Theoretical Prediction to Experimental Observation Acc. Chem. Res. 2012, 45, 53-62 10.1021/ar200075u
100. Ivanov, E. Theory of Rotational Brownian Motion Sov. Phys. JETP 1964, 18, 1041-1045
101. Garcia, A. Biomolecular Hydration in Water. Conference on Water-the Most Anomalous Liquid, Stockholm, Sweden, 2015.
102. Ji, M.; Odelius, M.; Gaffney, K. J. Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate Solution Science 2010, 328, 1003-1005 10.1126/science.1187707
103. Laage, D.; Stirnemann, G.; Hynes, J. T. Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes J. Phys. Chem. B 2009, 113, 2428-2435 10.1021/jp809521t
104. Rezus, Y. L. A.; Bakker, H. J. Observation of Immobilized Water Molecules around Hydrophobic Groups Phys. Rev. Lett. 2007, 99 148301 10.1103/PhysRevLett.99.148301
105. Hunger, J.; Tielrooij, K.-J.; Buchner, R.; Bonn, M.; Bakker, H. J. Complex Formation in Aqueous Trimethylamine-N-oxide (TMAO) Solutions J. Phys. Chem. B 2012, 116, 4783-4795 10.1021/jp212542q
106. Usui, K.; Hunger, J.; Sulpizi, M.; Ohto, T.; Bonn, M.; Nagata, Y. Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution J. Phys. Chem. B 2015, 119, 10597-10606 10.1021/acs.jpcb.5b02579
107. Jana, B.; Singh, R. S.; Bagchi, B. String-Like Propagation of the 5-Coordinated Defect State in Supercooled Water: Molecular Origin of Dynamic and Thermodynamic Anomalies Phys. Chem. Chem. Phys. 2011, 13, 16220-16226 10.1039/c0cp02081h
108. Shi, L.; Skinner, J. L. Proton Disorder in Ice Ih and Inhomogeneous Broadening in Two-Dimensional Infrared Spectroscopy J. Phys. Chem. B 2013, 117, 15536-15544 10.1021/jp405860u
109. Bakker, H. J.; Nienhuys, H. K. Delocalization of Protons in Liquid Water Science 2002, 297, 587-590 10.1126/science.1073298
110. Dokter, A. M.; Bakker, H. J. Transient Absorption of Vibrationally Excited Ice Ih J. Chem. Phys. 2008, 128 024502 10.1063/1.2820765
111. Schaff, J. E.; Roberts, J. T. Structure Sensitivity in the Surface Chemistry of Ice: Acetone Adsorption on Amorphous and Crystalline Ice Films J. Phys. Chem. 1994, 98, 6900-6902 10.1021/j100079a002
112. Perakis, F.; Hamm, P. Two-Dimensional Infrared Spectroscopy of Neat Ice Ih Phys. Chem. Chem. Phys. 2012, 14, 6250-6256 10.1039/c2cp23710e
113. Shi, L.; Skinner, J. L.; Jansen, T. L. C. Two-Dimensional Infrared Spectroscopy of Neat Ice Ih Phys. Chem. Chem. Phys. 2016, 18, 3772-3779 10.1039/C5CP07264F
114. More, R.; Busse, G.; Hallmann, J.; Paulmann, C.; Scholz, M.; Techert, S. Photodimerization of Crystalline 9-Anthracenecarboxylic Acid: A Nontopotactic Autocatalytic Transformation J. Phys. Chem. C 2010, 114, 4142-4148 10.1021/jp909513v
115. Schroder, T. B.; Gnan, N.; Pedersen, U. R.; Bailey, N. P.; Dyre, J. C. Pressure-Energy Correlations in Liquids. V. Isomorphs in Generalized Lennard-Jones Systems J. Chem. Phys. 2011, 134 164505 10.1063/1.3582900
116. Deak, J. C.; Rhea, S. T.; Iwaki, L. K.; Dlott, D. D. Vibrational Energy Relaxation and Spectral Diffusion in Water and Deuterated Water J. Phys. Chem. A 2000, 104, 4866-4875 10.1021/jp994492h
117. Wang, Z. H.; Pakoulev, A.; Pang, Y.; Dlott, D. D. Vibrational Substructure in the OH Stretching Transition of Water and HOD J. Phys. Chem. A 2004, 108, 9054-9063 10.1021/jp048545t
118. 2O Bend Vibrational Relaxation in Liquid Water J. Phys. Chem. A 2009, 113, 8949-8962 10.1021/jp9036342
119. Smit, W. J.; Bakker, H. J. Anomalous Temperature Dependence of the Vibrational Lifetime of the OD Stretch Vibration in Ice and Liquid Water J. Chem. Phys. 2013, 139 204504 10.1063/1.4833596
120. Park, K.; Lin, W.; Paesani, F. Fast and Slow Proton Transfer in Ice: The Role of the Quasi-Liquid Layer and Hydrogen-Bond Network J. Phys. Chem. B 2014, 118, 8081-8089 10.1021/jp501116d
121. Bove, L. E.; Klotz, S.; Paciaroni, A.; Sacchetti, F. Anomalous Proton Dynamics in Ice at Low Temperatures Phys. Rev. Lett. 2009, 103 165901 10.1103/PhysRevLett.103.165901
122. Presiado, I.; Lal, J.; Mamontov, E.; Kolesnikov, A. I.; Huppert, D. Fast Proton Hopping Detection in Ice Ih by Quasi-Elastic Neutron Scattering J. Phys. Chem. C 2011, 115, 10245-10251 10.1021/jp2008094
123. Bergren, M. S.; Schuh, D.; Sceats, M. G.; Rice, S. A. The OH Stretching Region Infrared Spectra of Low Density Amorphous Solid Water and Polycrystalline Ice Ih J. Chem. Phys. 1978, 69, 3477-3482 10.1063/1.437080
124. Fulmer, E. C.; Ding, F.; Zanni, M. T. Heterodyned Fifth-Order 2D-IR Spectroscopy of the Azide Ion in an Ionic Glass J. Chem. Phys. 2005, 122 034302 10.1063/1.1810513
125. 2O J. Chem. Phys. 2004, 120, 8107-8117 10.1063/1.1683072
126. Møller, K. B.; Rey, R.; Hynes, J. T. Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy: A Theoretical Study J. Phys. Chem. A 2004, 108, 1275-1289 10.1021/jp035935r
127. Smith, J. D.; Cappa, C. D.; Wilson, K. R.; Cohen, R. C.; Geissler, P. L.; Saykally, R. J. Unified Description of Temperature-Dependent Hydrogen-Bond Rearrangements in Liquid Water Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 14171-14174 10.1073/pnas.0506899102
128. Asbury, J. B.; Steinel, T.; Kwak, K.; Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L.; Fayer, M. D. Dynamics of Water Probed with Vibrational Echo Correlation Spectroscopy J. Chem. Phys. 2004, 121, 12431-12446 10.1063/1.1818107
129. Finney, J. L.; Hallbrucker, A.; Kohl, I.; Soper, A. K.; Bowron, D. T. Structures of High and Low Density Amorphous Ice by Neutron Diffraction Phys. Rev. Lett. 2002, 88 225503 10.1103/PhysRevLett.88.225503
130. Morita, A.; Hynes, J. T. A Theoretical Analysis of the Sum Frequency Generation Spectrum of the Water Surface Chem. Phys. 2000, 258, 371-390 10.1016/S0301-0104(00)00127-0
131. Tian, C.-S.; Shen, Y. R. Isotopic Dilution Study of the Water/Vapor Interface by Phase-Sensitive Sum-Frequency Vibrational Spectroscopy J. Am. Chem. Soc. 2009, 131, 2790-2791 10.1021/ja809497y
132. Nagata, Y.; Hsieh, C.-S.; Hasegawa, T.; Voll, J.; Backus, E. H. G.; Bonn, M. Water Bending Mode at the Water-Vapor Interface Probed by Sum-Frequency Generation Spectroscopy: A Combined Molecular Dynamics Simulation and Experimental Study J. Phys. Chem. Lett. 2013, 4, 1872-1877 10.1021/jz400683v
133. Stiopkin, I. V.; Weeraman, C.; Pieniazek, P. A.; Shalhout, F. Y.; Skinner, J. L.; Benderskii, A. V. Hydrogen Bonding at the Water Surface Revealed by Isotopic Dilution Spectroscopy Nature 2011, 474, 192-195 10.1038/nature10173
134. (2) Spectrum of the Air/Water Interface J. Chem. Phys. 2015, 143 124707 10.1063/1.4931485
135. Yamaguchi, S. Development of Single-Channel Heterodyne-Detected Sum Frequency Generation Spectroscopy and Its Application to the Water/Vapor Interface J. Chem. Phys. 2015, 143 034202 10.1063/1.4927067
136. Ohto, T.; Usui, K.; Hasegawa, T.; Bonn, M.; Nagata, Y. Toward Ab Initio Molecular Dynamics Modeling for Sum-Frequency Generation Spectra; An Efficient Algorithm Based on Surface-Specific Velocity-Velocity Correlation Function J. Chem. Phys. 2015, 143 124702 10.1063/1.4931106
137. Ni, Y.; Gruenbaum, S. M.; Skinner, J. L. Slow Hydrogen-Bond Switching Dynamics at the Water Surface Revealed by Theoretical Two-Dimensional Sum-Frequency Spectroscopy Proc. Natl. Acad. Sci. U. S. A. 2013, 110, 1992-1998 10.1073/pnas.1222017110
138. Sovago, M.; Campen, R. K.; Wurpel, G. W. H.; Muller, M.; Bakker, H. J.; Bonn, M. Vibrational Response of Hydrogen-Bonded Interfacial Water is Dominated by Intramolecular Coupling Phys. Rev. Lett. 2008, 100 173901 10.1103/PhysRevLett.100.173901
139. Zhang, Z.; Piatkowski, L.; Bakker, H. J.; Bonn, M. Ultrafast Vibrational Energy Transfer at the Water/Air Interface Revealed by Two-Dimensional Surface Vibrational Spectroscopy Nat. Chem. 2011, 3, 888-893 10.1038/nchem.1158
140. Nagata, Y.; Mukamel, S. Spectral Diffusion at the Water/Lipid Interface Revealed by Two-Dimensional Fourth-Order Optical Spectroscopy: A Classical Simulation Study J. Am. Chem. Soc. 2011, 133, 3276-3279 10.1021/ja110748s
141. Ishiyama, T.; Morita, A.; Tahara, T. Molecular Dynamics Study of Two-Dimensional Sum Frequency Generation Spectra at Vapor/Water Interface J. Chem. Phys. 2015, 142 212407 10.1063/1.4914299
142. Garrett-Roe, S.; Hamm, P. What Can We Learn from Three-Dimensional Infrared Spectroscopy? Acc. Chem. Res. 2009, 42, 1412-1422 10.1021/ar900028k
143. Perakis, F.; Borek, J. A.; Hamm, P. Three-Dimensional Infrared Spectroscopy of Isotope-Diluted Ice Ih J. Chem. Phys. 2013, 139 014501 10.1063/1.4812216
144. Liu, H.; Wang, Y.; Bowman, J. M. Ab Initio Deconstruction of the Vibrational Relaxation Pathways of Dilute HOD in Ice Ih J. Am. Chem. Soc. 2014, 136, 5888-5891 10.1021/ja501986t
145. Kuehne, T. D.; Khaliullin, R. Z. Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water Nat. Commun. 2013, 4 1450 10.1038/ncomms2459
146. Kuehne, T. D.; Khaliullin, R. Z. Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water J. Am. Chem. Soc. 2014, 136, 3395-3399 10.1021/ja411161a
147. Khaliullin, R. Z.; Kuehne, T. D. Microscopic Properties of Liquid Water from Combined Ab Initio Molecular Dynamics and Energy Decomposition studies Phys. Chem. Chem. Phys. 2013, 15, 15746-15766 10.1039/c3cp51039e
148. Pal, S. K.; Peon, J.; Zewail, A. H. Biological Water at the Protein Surface: Dynamical Solvation Probed Directly with Femtosecond Resolution Proc. Natl. Acad. Sci. U. S. A. 2002, 99, 1763-1768 10.1073/pnas.042697899
149. Halle, B. Protein Hydration Dynamics in Solution: A Critical Survey Philos. Trans. R. Soc., B 2004, 359, 1207-1224 10.1098/rstb.2004.1499
150. Harada, Y.; Tokushima, T.; Horikawa, Y.; Takahashi, O.; Niwa, H.; Kobayashi, M.; Oshima, M.; Senba, Y.; Ohashi, H.; Wikfeldt, K. T.; Nilsson, A.; Pettersson, L. G. M.; Shin, S. Selective Probing of the OH or OD Stretch Vibration in Liquid Water Using Resonant Inelastic Soft-X-Ray Scattering Phys. Rev. Lett. 2013, 111 193001 10.1103/PhysRevLett.111.193001
151. Pietzsch, A.; Hennies, F.; Miedema, P. S.; Kennedy, B.; Schlappa, J.; Schmitt, T.; Strocov, V. N.; Foehlisch, A. Snapshots of the Fluctuating Hydrogen Bond Network in Liquid Water on the Sub-Femtosecond Timescale with Vibrational Resonant Inelastic X-Ray Scattering Phys. Rev. Lett. 2015, 114 088302 10.1103/PhysRevLett.114.088302
152. Wernet, Ph.; Nordlund, D.; Bergmann, U.; Cavalleri, M.; Odelius, M.; Ogasawara, H.; Naslund, L. A.; Hirsch, T. K.; Ojamae, L.; Glatzel, P.; Pettersson, L. G. M.; Nilsson, A. The Structure of the First Coordination Shell in Liquid Water Science 2004, 304, 995-999 10.1126/science.1096205
153. Torii, H. Time-domain Calculations of the Polarized Raman Spectra, the Transient Infrared Absorption Anisotropy, and the Extent of Delocalization of the OH Stretching Mode of Liquid Water J. Phys. Chem. A 2006, 110, 9469-9477 10.1021/jp062033s
154. Heyden, M.; Sun, J.; Funkner, S.; Mathias, G.; Forbert, H.; Havenith, M.; Marx, D. Dissecting the THz Spectrum of Liquid Water from First Principles via Correlations in Time and Space Proc. Natl. Acad. Sci. U. S. A. 2010, 107, 12068-12073 10.1073/pnas.0914885107
155. Medders, G. R.; Paesani, F. Infrared and Raman Spectroscopy of Liquid Water through ″First-Principles″ Many-Body Molecular Dynamics J. Chem. Theory Comput. 2015, 11, 1145-1154 10.1021/ct501131j
156. Zhang, C.; Wu, J.; Galli, G.; Gygi, F. Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals J. Chem. Theory Comput. 2011, 7, 3054-3061 10.1021/ct200329e
157. Kuehne, T. D.; Krack, M.; Parrinello, M. Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach J. Chem. Theory Comput. 2009, 5, 235-241 10.1021/ct800417q
158. Kuehne, 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 10.1021/jz101391r
159. Medders, G. R.; Babin, V.; Paesani, F. Development of a ″First-Principles″ Water Potential with Flexible Monomers. III. Liquid Phase Properties J. Chem. Theory Comput. 2014, 10, 2906-2910 10.1021/ct5004115
160. Fritsch, S.; Potestio, R.; Donadio, D.; Kremer, K. Nuclear Quantum Effects in Water: A Multiscale Study J. Chem. Theory Comput. 2014, 10, 816-824 10.1021/ct4010504
161. Pascal, T. A.; Schaerf, D.; Jung, Y.; Kuehne, T. D. On the Absolute Thermodynamics of Water from Computer Simulations: A Comparison of First-Principles Molecular Dynamics, Reactive and Empirical Force Fields J. Chem. Phys. 2012, 137 244507 10.1063/1.4771974
162. Hamm, P. 2D-Raman-THz Spectroscopy: A Sensitive Test of Polarizable Water Models J. Chem. Phys. 2014, 141 184201 10.1063/1.4901216
163. Ito, H.; Tanimura, Y. Simulating Two-Dimensional Infrared-Raman and Raman Spectroscopies for Intermolecular and Intramolecular Modes of Liquid Water J. Chem. Phys. 2016, 144 074201 10.1063/1.4941842
164. Ito, H.; Hasegawa, T.; Tanimura, Y. Calculating Two-Dimensional THz-Raman-THz and Raman-THz-THz Signals for Various Molecular Liquids: The Samplers J. Chem. Phys. 2014, 141 124503 10.1063/1.4895908
165. Lis, D.; Backus, E. H. G.; Hunger, J.; Parekh, S. H.; Bonn, M. Liquid flow along a Solid Surface Reversibly Alters Interfacial Chemistry Science 2014, 344, 1138-1142 10.1126/science.1253793
166. 2O J. Chem. Phys. 2002, 117, 1708-1713 10.1063/1.1485966
167. van der Post, S. T.; Hsieh, C.-S.; Okuno, M.; Nagata, Y.; Bakker, H. J.; Bonn, M.; Hunger, J. Strong Frequency Dependence of Vibrational Relaxation in Bulk and Surface Water Reveals Sub-Picosecond Structural Heterogeneity Nat. Commun. 2015, 6, 8384-8384 10.1038/ncomms9384
168. Hsieh, C.-S.; Campen, R. K.; Okuno, M.; Backus, E. H. G.; Nagata, Y.; Bonn, M. Mechanism of Vibrational Energy Dissipation of Free OH Groups at the Air-Water Interface Proc. Natl. Acad. Sci. U. S. A. 2013, 110, 18780-18785 10.1073/pnas.1314770110
169. 2O J. Chem. Phys. 2005, 122 054506 10.1063/1.1839179
170. Rezus, Y. L. A.; Bakker, H. J. On the Orientational Relaxation of HDO in Liquid Water J. Chem. Phys. 2005, 123 114502 10.1063/1.2009729
171. Moilanen, D. E.; Fenn, E. E.; Lin, Y.-S.; Skinner, J. L.; Bagchi, B.; Fayer, M. D. Water Inertial Reorientation: Hydrogen Bond Strength and the Angular Potential Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 5295-5300 10.1073/pnas.0801554105
172. Laenen, R.; Rauscher, C.; Laubereau, A. Dynamics of Local Substructures in Water Observed by Ultrafast Infrared Hole Burning Phys. Rev. Lett. 1998, 80, 2622-2625 10.1103/PhysRevLett.80.2622
173. Iglev, H.; Schmeisser, M.; Simeonidis, K.; Thaller, A.; Laubereau, A. Ultrafast Superheating and Melting of Bulk Ice Nature 2006, 439, 183-186 10.1038/nature04415
174. Seifert, G.; Weidlich, K.; Graener, H. Picosecond IR Hole-Burning Spectroscopy on HDO Ice Ih Phys. Rev. B: Condens. Matter Mater. Phys. 1997, 56 R14231(R) 10.1103/PhysRevB.56.R14231
175. Hsieh, C.-S.; Campen, R. K.; Verde, A. C. V.; Bolhuis, P.; Nienhuys, H.-K.; Bonn, M. Ultrafast Reorientation of Dangling OH Groups at the Air-Water Interface Using Femtosecond Vibrational Spectroscopy Phys. Rev. Lett. 2011, 107 116102 10.1103/PhysRevLett.107.116102