Proton disorder in ice ih and inhomogeneous broadening in two-dimensional infrared spectroscopy

Journal of Physical Chemistry B

Volumn 117, Issue 49, 2013, Pages 15536-15544

  Shi, L ^a   Skinner, J L ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HEXAGONAL LATTICE; HOLE BURNING; HYDROGEN ATOMS; INHOMOGENEOUS BROADENING; LOW FREQUENCY DYNAMICS; PROTON DISORDER; THREE-PULSE PHOTON ECHO; TWO-DIMENSIONAL INFRARED SPECTROSCOPY;

ATOMS; EXPERIMENTS; INFRARED SPECTROSCOPY; PROTONS; TWO DIMENSIONAL; VIBRATIONAL SPECTROSCOPY;

ICE;

EID: 84890495335     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp405860u     Document Type: Article

References (66)

1. Malenkov, G. Liquid Water and Ices: Understanding the Structure and Physical Properties J. Phys.: Condens. Matter 2009, 21, 283101
2. Bragg, W. H. The Crystal Structure of Ice Proc. Phys. Soc., London 1921, 34, 98-103
3. Pauling, L. The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement J. Am. Chem. Soc. 1935, 57, 2680-2684
4. Wollan, E. O.; Davidson, W. L.; Shull, C. G. Neutron Diffraction Study of the Structure of Ice Phys. Rev. 1949, 75, 1348-1352
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. 1933, 1, 515-548
6. Singer, S. J.; Knight, C. Hydrogen-Bond Topology and Proton Ordering in Ice and Water Clusters Adv. Chem. Phys. 2012, 147, 1-74
7. Petrenko, V. F.; Whitworth, R. W. Physics of Ice; Oxford University Press: Oxford, U.K., 1999.
8. 2O J. Chem. Phys. 2010, 133, 244504
9. Rice, S.; Bergren, M.; Belch, A.; Nielson, N. A Theoretical Analysis of the Hydroxyl Stretching Spectra of Ice Ih, Liquid Water, and Amorphous Solid Water J. Phys. Chem. 1983, 87, 4295-4308
10. 2O [J. Chem. Phys. 133, 244504 (2010)] J. Chem. Phys. 2011, 134, 099901
11. 2O Ice Ih J. Phys. Chem. B 2012, 116, 13821-13830
12. 2O and HDO Spectrochim. Acta, Part A 1958, 12, 338-349
13. Haas, C.; Hornig, D. F. Inter- and Intramolecular Potentials and the Spectrum of Ice J. Chem. Phys. 1960, 32, 1763-1769
14. -1 J. Chem. Phys. 1964, 40, 1637-1645
15. 2O J. Chem. Phys. 2010, 132, 204505
16. 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
17. Sivakumar, T. C.; Rice, S. A.; Sceats, M. G. Raman Spectroscopic Studies of the OH Stretching Region J. Chem. Phys. 1978, 69, 3468-3476
18. Hsu, D.; Skinner, J. L. On the Thermal Broadening of Zero-Phonon Impurity Lines in Absorption and Fluorescence Spectra J. Chem. Phys. 1984, 81, 1604-1613
19. Hsu, D.; Skinner, J. L. Nonperturbative Theory of Temperature-Dependent Optical Dephasing in Crystals. I. Acoustic or Optical Phonons J. Chem. Phys. 1984, 81, 5471-5479
20. 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
21. Mukamel, S. Principles of Nonlinear Optical Spectroscopy; Oxford: New York, 1995.
22. Seifert, G.; Weidlich, K.; Graener, H. Picosecond IR Hole-Burning Spectroscopy on HDO Ice Ih Phys. Rev. B 1997, 56, R14231-R14234
23. Hamm, P.; Zanni, M. Concepts and Methods of 2D Infrared Spectroscopy; Cambridge University Press: Cambridge, U.K., 2011.
24. Perakis, F.; Widmer, S.; Hamm, P. Two-Dimensional Infrared Spectroscopy of Isotope-Diluted Ice Ih J. Chem. Phys. 2011, 134, 204505
25. 2O Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 14215-14220
26. Schmidt, J. R.; Corcelli, S. A.; Skinner, J. L. Pronounced Non-Condon Effects in the Ultrafast Infrared Spectroscopy of Water J. Chem. Phys. 2005, 123, 044513
27. Hochstrasser, R. M. Two-Dimensional IR-Spectroscopy: Polarization Anisotropy Effects Chem. Phys. 2001, 266, 273-284
28. McQuarrie, D. A. Statistical Mechanics; Harper and Row: New York, 1976.
29. Schmidt, J. R.; Roberts, S. T.; Loparo, J. J.; Tokmakoff, A.; Fayer, M. D.; Skinner, J. L. Are Water Simulation Models Consistent with Steady-State and Ultrafast Vibrational Spectroscopy Experiments? Chem. Phys. 2007, 341, 143-157
30. Hamm, P.; Hochstrasser, R. M. Structure and Dynamics of Proteins and Peptides: Femtosecond Two-Dimensional Infrared Spectroscopy. In Ultrafast Infrared and Raman Spectroscopy; Marcel Dekker: New York, 2001; pp 273-348.
31. Kumar, R.; Skinner, J. L. Water Simulation Model with Explicit Three-Molecule Interactions J. Phys. Chem. B 2008, 112, 8311-8318
32. Tainter, C. J.; Pieniazek, P. A.; Lin, Y.-S.; Skinner, J. L. Robust Three-Body Water Simulation Model J. Chem. Phys. 2011, 134, 184501
33. Hayward, J.; Reimers, J. Unit Cells for the Simulation of Hexagonal Ice J. Chem. Phys. 1997, 106, 1518-1529
34. van der Spoel, D.; Lindahl, E.; Hess, B.; van Buuren, A. R.; Apol, E.; Meulenhoff, P. J.; Tieleman, D. P.; Sijbers, A. L. T. M.; Feenstra, K. A.; van Drunen, R.; Berendsen, H. J. C. Gromacs User Manual Version 3.3; www.gromacs.org, 2005.
35. Miyamoto, S.; Kollman, P. A. Settle: An Analytical Version of the SHAKE and RATTLE Algorithm for Rigid Water Models J. Comput. Chem. 1992, 13, 952-962
36. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81, 3684-3690
37. Darden, T.; York, D.; Pedersen, L. Particle Mesh Ewald: An N·log(N) Method for Ewald Sums in Large Systems J. Chem. Phys. 1993, 98, 10089-10092
38. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A Smooth Particle Mesh Ewald Method J. Chem. Phys. 1995, 103, 8577-8593
39. Skinner, J. L.; Auer, B. M.; Lin, Y.-S. Vibrational Line Shapes and Spectral Diffusion in Liquid Water Adv. Chem. Phys. 2009, 142, 59-103
40. Gruenbaum, S. M.; Tainter, C. J.; Shi, L.; Ni, Y.; Skinner, J. L. Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy J. Chem. Theory Comput. 2013, 9, 3109-3117
41. Perakis, F.; Hamm, P. Private Communication.
42. Dokter, A.; Bakker, H. Transient Absorption of Vibrationally Excited Ice Ih J. Chem. Phys. 2008, 128, 024502
43. Eaves, J. D.; Loparo, J. J.; Fecko, C. J.; Roberts, S. T.; Tokmakoff, A.; Geissler, P. L. Hydrogen Bonds in Liquid Water are Broken Only Fleetingly Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 13019-13022
44. Asbury, J. B.; Steinel, T.; Stromberg, C.; Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L.; Fayer, M. D. Water Dynamics: Vibrational Echo Correlation Spectroscopy and Comparison to Molecular Dynamics Simulations J. Phys. Chem. A 2004, 108, 1107-1119
45. 2O J. Chem. Phys. 2005, 122, 054506
46. 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
47. de Boeij, W. P.; Pshenichnikov, M. S.; Wiersma, D. A. On the Relation between the Echo-Peak Shift and Brownian-Oscillator Correlation Function Chem. Phys. Lett. 1996, 253, 53-60
48. Cho, M.; Yu, J.-Y.; Joo, T.; Nagasawa, Y.; Passino, S. A.; Fleming, G. R. The Integrated Photon Echo and Solvation Dynamics J. Phys. Chem. 1996, 100, 11944-11953
49. Joo, T.; Jia, Y.; Yu, J.; Lang, M. J.; Fleming, G. R. Third-Order Nonlinear Time Domain Probes of Solvation Dynamics J. Chem. Phys. 1996, 104, 6089-6108
50. Piryatinski, A.; Skinner, J. L. Determining Vibrational Solvation-Correlation Functions from Three-Pulse Infrared Photon Echoes J. Phys. Chem. B 2002, 106, 8055-8063
51. Li, S.; Schmidt, J. R.; Piryatinski, A.; Lawrence, C. P.; Skinner, J. L. Vibrational Spectral Diffusion of Azide in Water J. Phys. Chem. B 2006, 110, 18933-18938
52. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in Fortran; Cambridge University Press: Cambridge, U.K., 1992.
53. Herrero, C. P.; Ramírez, R. Isotope Effects in Ice Ih: A Path-Integral Simulation J. Chem. Phys. 2011, 134, 094510
54. Ramírez, R.; Herrero, C. P. Kinetic Energy of Protons in Ice Ih and Water: A Path Integral Study Phys. Rev. B 2011, 84, 064130
55. Waheed, Q.; Edholm, O. Quantum Corrections to Classical Molecular Dynamics Simulations of Water and Ice J. Chem. Theory Comput. 2011, 7, 2903-2909
56. Pamuk, B.; Soler, J. M.; Ramírez, R.; Herrero, C. P.; Stephens, P. W.; Allen, P. B.; Fernández-Serra, M.-V. Anomalous Nuclear Quantum Effects in Ice Phys. Rev. Lett. 2012, 108, 193003
57. Sakurai, A.; Tanimura, Y. Does â., Play a Role in Multidimensional Spectroscopy? Reduced Hierarchy Equations of Motion Approach to Molecular Vibrations J. Phys. Chem. A 2011, 115, 4009-4022
58. Lawrence, C. P.; Skinner, J. L. Quantum Corrections in Vibrational and Electronic Condensed Phase Spectroscopy: Line Shapes and Echoes Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6720-6725
59. 2O J. Chem. Phys. 1977, 67, 4779-4780
60. Hernandez, J.; Uras, N.; Devlin, J. P. Molecular Bending Mode Frequencies of the Surface and Interior of Crystalline Ice J. Chem. Phys. 1998, 108, 4525-4529
61. Liu, H.; Wang, Y.; Bowman, J. M. Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces J. Phys. Chem. Lett. 2012, 3, 3671-3676
62. Mukamel, S. Femtosecond Optical Spectroscopy: A Direct Look at Elementary Chemical Events Annu. Rev. Phys. Chem. 1990, 41, 647-681
63. Lindberg, G. E.; Wang, F. Efficient Sampling of Ice Structures by Electrostatic Switching J. Phys. Chem. B 2008, 112, 6436-6441
64. Timmer, R. L. A.; Bakker, H. J. Vibrational Förster Transfer in Ice Ih J. Phys. Chem. A 2010, 114, 4148-4155
65. Li, J.-C.; Ross, D. K. Evidence for Two Kinds of Hydrogen Bond in Ice Nature 1993, 365, 327-329
66. Warren, S. G.; Brandt, R. E. Optical Constants of Ice from the Ultraviolet to the Microwave: a Revised Compilation J. Geophys. Res. 2008, 113, D14220