On the origin of the redshift of the OH stretch in Ice Ih: Evidence from the momentum distribution of the protons and the infrared spectral density

Physical Chemistry Chemical Physics

Volumn 8, Issue 34, 2006, Pages 3966-3977

  Burnham, C J ^a   Reiter, G F ^a   Mayers, J ^b   Abdul Redah, T ^b   Reichert, H ^c   Dosch, H ^c  

^a University of Houston   (United States)

^b RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^c MAX PLANCK INSTITUTE FOR INTELLIGENT SYSTEMS   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845792904     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b605410b     Document Type: Article

References (80)

1. G. F. Reiter, J. C. Li, J. Mayers, T. Abdul-Redah and P. Platzman, The proton momentum distribution in water and ice, Braz. J. Phys., 2004, 34, 142.
2. Y. Wu, H. L. Tepper and G. A. Voth, Flexible simple point-charge water model with improved liquid-state properties, J. Chem. Phys., 2006, 124, 024503.
3. M. S. Bergen, D. Schuh, M. G. Sceats and S. A. Rice, The OH stretching region infrared spectra of low density amorphous solid water and polycrystalline ice Ih, J. Chem. Phys., 1978, 69, 3477.
4. J. R. Reimers and R. O. Watts, The structure, thermodynamic properties and infrared spectra of liquid water and ice, Chem. Phys., 1984, 91, 201.
5. K. Toukan and A. Rahman, Molecular-dynamics study of atomic motions in water, Phys. Rev. B, 1985, 31, 2643.
6. D. M. Ferguson, Parameterization and evaluation of a flexible water model, J. Comput. Chem., 1995, 16, 501.
7. L. X. Dang and B. M. Petit, Simple intramolecular model potentials for water, J. Phys. Chem., 1987, 91, 3349.
8. J. R. Reimers, R. O. Watts and M. L. Klein, Intermolecular potential functions and the properties of water, Chem. Phys., 1982, 64, 95.
9. J. R. Reimers and R. O. Watts, The structure and vibrational spectra of small clusters of water molecules, Chem. Phys., 1984, 85, 83.
10. E. Harder, J. D. Eaves, A. Tokmakoff and B. J. Berne, Polarizable molecules in the vibrational spectroscopy of water, Proc. Natl. Acad. Sci. U. S. A., 2005, 102, 11611.
11. R. McGraw, W. G. Madden, M. S. Bergen, S. A. Rice and M. G. Sceats, A theoretical study of the OH stretching region of the vibrational spectrum of ice Ih, J. Chem. Phys., 1978, 69, 3483.
12. M. G. Sceats and S. A. Rice, The intramolecular potential of water molecules engaged in hydrogen bonding from analysis of the overtone spectrum of ice I, J. Chem. Phys., 1979, 71, 973.
13. M. G. Sceats, M. Stavola and S. A. Rice, On the role of Fermi resonances in the spectrum of water in its condensed phases, J. Chem. Phys., 1979, 71, 983.
14. S. A. Rice, M. S. Bergen, A. C. Belch and G. Nielson, A theoretical analysis of the OH stretching spectra of ice Ih liquid water and amorphous solid water, J. Phys. Chem., 1983, 87, 4295.
15. G. Nielson and S. A. Rice, An improved analysis of the OH stretching spectrum of amorphous solid water, J. Chem. Phys., 1983, 78, 4824.
16. OH in isotopically diluted HDO molecules in solid hydrates, Chem. Phys. Lett., 1983, 99, 112.
17. M. J. Wójcik and J. Lindgren, Study of the additivity of internal and external potentials for simple complexes of the HDO molecule, Chem. Phys. Lett., 1983, 99, 116.
18. D. D. Klug and E. Whalley, The uncoupled O-H stretch in ice VII. The infrared frequency and integrated intensity up to 189 kbar, J. Chem. Phys., 1984, 81, 1220.
19. E. Whalley and D. D. Klug, Effect of hydrogen bonding on the direction of the dipole-moment derivative of the O-H bond in the water molecule, J. Chem. Phys., 1986, 84, 78.
20. W. F. Kuhs and M. S. Lehmann, The structure of ice Ih, Water Sci. Rev., 1986, 2, 1.
21. C. J. Burnham, J. C. Li, S. S. Xantheas and M. Leslie, The parametrization of a thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n = 2-21) and the phonon spectrum of ice Ih, J. Chem. Phys., 1999, 110, 4566.
22. C. J. Burnham and S. S. Xantheas, Development of transferable interaction models for water. i. Prominent features of the water dimer potential energy surface, J. Chem. Phys., 2002, 116, 1479.
23. S. S. Xantheas, C. J. Burnham and R. J. Harrison, Development of transferable interaction models for water. ii. Accurate energetics of the first few water clusters from first principles, J. Chem. Phys., 2002, 116, 1493.
24. C. J. Burnham and S. S. Xantheas, Development of transferable interaction models for water. iii. Reparameterization of an all-atom polarizable rigid model (TTM2-F) from first principles, J. Chem. Phys., 2002, 116, 1500.
25. C. J. Burnham and S. S. Xantheas, Development of transferable interaction models for water. iv. A flexible all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface, J. Chem. Phys., 2002, 116, 5115.
26. E. R. Lippincott and R. Schroeder, One-dimensional model of the hydrogen bond, J. Chem. Phys., 1955, 23, 1099.
27. V. Buch and J. P. Devlin, A new interpretation of the OH-stretch spectrum of ice, J. Chem. Phys., 1998, 110, 3437.
28. V. Buch, Calculation of infrared absorption spectra using Gaussian variational wave packets, J. Chem. Phys., 2004, 121, 6961.
29. M. J. Wójcik, V. Buch and J. P. Devlin, Spectra of isotopic ice mixtures, J. Chem. Phys., 1999, 99, 2332.
30. M. J. Wójcik, K. Szczeponek and S. Ikeda, Theoretical study of the OH/OD stretching regions in the vibrational spectrum of ice Ih, J. Chem. Phys., 2002, 117, 9850.
31. 2O, J. Chem. Phys., 1985, 82, 5164.
32. A. Wallqvist and B. J. Berne, Path-integral simulation of pure water, Chem. Phys. Lett., 1985, 117, 214.
33. R. Guillot and Y. Guissani, Quantum effects in simulated water by the Feynman-Hibbs approach, J. Chem. Phys., 1998, 108, 10162.
34. G. S. Del Buono, P. J. Rossky and Jürgen Schnitker, Model dependence of quantum isotope effects in liquid water, J. Chem. Phys., 1991, 95, 3728.
35. J. Lobaugh and G. A. Voth, A quantum model for water: Equilibrium and dynamical properties, J. Chem. Phys., 1997, 106, 2400.
36. L. Hernández de la Pena and P. G. Kusalik, Quantum effects in light and heavy liquid water: A rigid body centroid molecular dynamics study, J. Chem. Phys., 2004, 121, 5992.
37. H. A. Stern and B. J. Berne, Quantum effects in liquid water: Path-integral simulations and polarizable ab initio model, J. Chem. Phys., 2001, 115, 7622.
38. H. Gai, G. K. Schenter and B. C. Garrett, Classical and quantum mechanical studies of ice Ih near the melting temperature, J. Chem. Phys., 1996, 104, 680.
39. L. Hernández de la Pena, M. S. Gulam Razul and P. G. Kusalik, Quantum effects in ice Ih, J. Chem. Phys., 2005, 123, 144506.
40. E. P. Wigner, On the quantum correction for thermodynamic equilibrium, Phys. Rev., 1932, 40, 749.
41. M. Tuckerman, Lecture notes on statistical mechanics; lecture 17, 1999, http://www.nyu.edu/classes/tuckerman/stat.mech/lectures/ lecture_17/lecture_17. html.
42. D. M. Ceperley and E. L. Pollock, Path integral computation of the low-temperature properties of liquid 4He, Phys. Rev. Lett., 1986, 56, 351.
43. D. M. Ceperley and E. L. Pollock, Ground state of solid hydrogen at high pressure, Phys. Rev. B, 1987, 36, 2092.
44. 4He at non-zero temperature, in momentum distributions, ed. R. N. Silver and P. E. Sokol, Plenum Press, New York, 1989.
45. 4He, Z. Naturforsh, 1993, 48A, 433.
46. D. M. Ceperley, Path integrals in the theory of condensed helium, Rev. Mod. Phys., 1995, 67, 279.
47. C. Andreani, D. Colognesi, J. Mayers, G. F. Reiter and R. Senesi, The momentum distribution of light ions and molecules using inelastic neutron scattering, Adv. Phys., 2005, 54, 3777.
48. G. F. Reiter and R. Silver, Measurement of interionic potentials in solids using deep inelastic neutron scattering, Phys. Rev. Lett., 1985, 54, 1047.
49. G. F. Reiter, J. Mayers and J. Noreland, Momentum distribution spectroscopy using deep inelastic neutron scattering, Phys. Rev. B, 2002, 65, 104305.
50. S. Engemann and H. Reichert, 2006, to be submitted.
51. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals, McGraw-Hill, New York, 1965.
52. U. W. Schmitt and G. A. Voth, The computer simulation of proton transport in water, J. Chem. Phys., 1999, 111, 9361.
53. C. J. Burnham, S. S. Xantheas, M. A. Miller, B. E. Applegate and R. E. Miller, The formation of cyclic water complexes by sequential ring insertion: Experiment and theory, J. Chem. Phys., 2002, 117, 1109.
54. A. I. Kolesnikov, J.-M. Zanotti, C.-K. Loong, P. Thiyagarajan, A. P. Moravsky, R. O. Loutfy and C. J. Burnham, Anomalously soft dynamics of water in a nanotube: A revelation of nanoscale confinement, Phys. Rev. Lett., 2004, 93, 035503.
55. + clusters as a function of temperature, J. Chem. Phys., 2006, 124, 024327.
56. B. Hartke, Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters, Phys. Chem. Chem. Phys., 2003, 5, 275.
57. T. D. Iordanov, G. K. Schenter and B. C. Garrett, Sensitivity analysis of thermodynamic properties of liquid water: A general approach to improve empirical potentials, J. Phys. Chem. A, 2006, 110, 762.
58. 20. i. Estimates of MP2/CBS binding energies and comparison with empirical potentials, J. Chem. Phys., 2004, 121, 2655.
59. A. Lagutschenkov, G. S. Fanourgakis, G. Niedner-Shatteburg and S. S. Xantheas, The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n = 17-21 size regime, J. Chem. Phys., 2005, 122, 194310.
60. G. S. Fanourgakis and S. S. Xantheas, The bend angle of water in ice Ih and liquid water. The significance of implementing the non-linear monomer dipole moment surface in classical interaction potentials, J. Chem. Phys., 2006, 124, 174504.
61. H. Partridge and D. W. Schwenke, The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data, J. Chem. Phys., 1997, 106, 4618.
62. K. Hermansson, Electric-field effects on the OH vibrational frequency and infrared absorption intensity for water, J. Chem. Phys., 1993, 99, 861.
63. S. Knuts, L. Ojamäe and K. Hermansson, Ab initio calculations of the OH vibrational spectra of ice ii ice VIII and ice IX, J. Chem. Phys., 1993, 99, 2917.
64. K. Hermansson, Blue-shifting hydrogen bonds, J. Phys. Chem. A, 2002, 106, 4695.
65. S. Nosé, A unified formulation of the constant temperature molecular dynamics method, J. Chem. Phys., 1984, 81, 511.
66. W. G. Hoover, Canonical dynamics: Equilibrium phase-space distributions, Phys. Rev. A, 1985, 31, 1695.
67. G. J. Martyna, M. L. Klein and M. Tuckerman, Nosé-hoover chanis: The canonical ensemble via continuous dynamics, J. Chem. Phys., 1992, 97, 2635.
68. J. Cao and G. A. Voth, A new perspective on quantum time correlation functions, J. Chem. Phys., 1993, 99, 10070.
69. J. Cao and G. A. Voth, The formulation of quantum statistical mechanics based on the Feynman path centroid density. i. Equilibrium properties, J. Chem. Phys., 1994, 100, 5093.
70. J. Cao and G. A. Voth, The formulation of quantum statistical mechanics based on the Feynman path centroid density. ii. Dynamical properties, J. Chem. Phys., 1994, 100, 5106.
71. J. Cao and G. A. Voth, The formulation of quantum statistical mechanics based on the Feynman path centroid density. iii. Phase space formalism and analysis of centroid molecular dynamics, J. Chem. Phys., 1994, 101, 6157.
72. J. Cao and G. A. Voth, The formulation of quantum statistical mechanics based on the Feynman path centroid density. iv. Algorithms for centroid molecular dynamics, J. Chem. Phys., 1994, 101, 6168.
73. E. D. Isaacs, A. Shukla, P. M. Platzman, D. R. Hamann, B. Barbiellini and C. A. Tulk, Covalency of the hydrogen bond in ice: A direct X-ray measurement, Phys. Rev. Lett., 1999, 82, 600.
74. T. K. Ghanty, V. N. Staroverov, P. R. Koren and E. R. Davidson, Is the hydrogen bond in water dimer and ice covalent?, J. Am. Chem. Soc., 2000, 122, 1210.
75. A. H. Romero, P. L. Silvestrelli and M. Parrinello, Compton scattering and the character of the hydrogen bond in ice Ih, J. Chem. Phys., 2001, 115, 115.
76. 2O based on an ab initio electrostatic map, J. Phys. Chem. A, 2005, 109, 64.
77. n clusters, J. Chem. Phys., 2000, 113, 5171.
78. T. W. Whitfield and J. E. Straub, Uncertainty of path integral averages at low temperature, J. Chem. Phys., 2001, 115, 6834.
79. G. S. Fanourgakis and S. S. Xantheas, The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited, J. Phys. Chem. A, 2006, 110, 4100.
80. W. S. Benedict, N. Gailar and E. K. Plyler, Rotation-vibration spectra of deuterated water vapor, J. Chem. Phys., 1956, 24, 1139.