The Raman OH stretching bands of liquid water

Abstract In this work, from the discussion on water structure and clusters, it can be deduced that the OH stretching vibration is closely related to local hydrogen-bonded network for a water molecule, and different OH vibrations can be assigned to OH groups engaged in various hydrogen bonding. At ambient condition, the main local hydrogen bonding for a molecule can be classified as DDAA (double donor–double acceptor), DDA (double donor–single acceptor), DAA (single donor–double acceptor) and DA (single donor–single acceptor) and free OH vibrations. As for water at 290 K and 0.1 MPa pressure, the OH stretching region of the Raman spectrum can be deconvoluted into five sub-bands, which are located at 3014, 3226, 3432, 3572, and 3636 cm −1 , and can be assigned to ν DAA-OH , ν DDAA-OH , ν DA-OH , ν DDA-OH , and free OH 2 symmetric stretching vibrations, respectively.

[1]  J. P. Perchard,et al.  The vibrational spectrum of the water trimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 11,000 and 90 cm−1 , 2004 .

[2]  Koichi M. T. Yamada,et al.  Infrared spectra of water clusters in krypton and xenon matrices. , 2005, The Journal of chemical physics.

[3]  G. Walrafen,et al.  Linearity between Structural Correlation Length and Correlated-Proton Raman Intensity from Amorphous Ice and Supercooled Water up to Dense Supercritical Steam , 1995 .

[4]  P. Wernet,et al.  X-ray Raman Spectroscopy at the Oxygen K Edge of Water and Ice: Implications on Local Structure Models , 2002 .

[5]  U. Buck,et al.  Theoretical Study of Structure and Spectra of Cage Clusters (H2O)n,n= 7-10 , 1999 .

[6]  D. Khoshtariya,et al.  Liquid water (D2O): a dynamic model emerging from near-infrared DO-D stretching overtone studies , 2002 .

[7]  Kwang S. Kim,et al.  Structures, energies, and vibrational spectra of water undecamer and dodecamer: An ab initio study , 2001 .

[8]  Sotiris S. Xantheas,et al.  Cooperativity and Hydrogen Bonding Network in Water Clusters , 2000 .

[9]  M. Fajardo,et al.  Observation of the cyclic water hexamer in solid parahydrogen , 2001 .

[10]  Kenneth D. Jordan,et al.  Theoretical study of small water clusters : low-energy fused cubic structures for (H2O)n, n = 8, 12, 16, and 20 , 1993 .

[11]  D. Coker,et al.  The infrared predissociation spectra of water clusters , 1985 .

[12]  Marvin Johnson,et al.  The Vibrational Spectrum of the Neutral (H2O)6 Precursor to the “Magic” (H2O)6- Cluster Anion by Argon-Mediated, Population-Modulated Electron Attachment Spectroscopy , 2004 .

[13]  M. Kaloudis,et al.  Vibrational spectroscopy of small water complexes embedded in large liquid helium clusters , 1996 .

[14]  F. Stillinger,et al.  Hydrogen-bond patterns in liquid water , 1973 .

[15]  U. Buck,et al.  Infrared predissociation spectroscopy of large water clusters: A unique probe of cluster surfaces , 2004 .

[16]  H. Ågren,et al.  X-ray emission spectroscopy of hydrogen bonding and electronic structure of liquid water. , 2002, Physical review letters.

[17]  K. Jordan,et al.  Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H2O)6 , 1998 .

[18]  G. Shields,et al.  Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)n, n=2-5. , 2006, The journal of physical chemistry. A.

[19]  Robert J. Harrison,et al.  Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles , 2002 .

[20]  F. Huisken,et al.  Infrared spectroscopy of size-selected water and methanol clusters. , 2000, Chemical reviews.

[21]  Yi Luo,et al.  LETTER TO THE EDITOR: Spectroscopic probing of local hydrogen-bonding structures in liquid water , 2002 .

[22]  J. Lüning,et al.  X-ray absorption spectroscopy measurements of liquid water. , 2005, The journal of physical chemistry. B.

[23]  Arnold N. Tharrington,et al.  Parallel-Tempering Monte Carlo Study of (H2O)n = 6-9 , 2003 .

[24]  F. Stillinger,et al.  Improved simulation of liquid water by molecular dynamics , 1974 .

[25]  E. Kryachko.  Ab initio studies of the conformations of water hexamer: modelling the penta-coordinated hydrogen-bonded pattern in liquid water , 1999 .

[26]  D. Khoshtariya,et al.  Discrimination of Diverse (Pressure/Temperature-Dependent/Independent) Inherent Sub-structures in Liquid Water (D2O) from Difference Vibrational Spectroscopy , 2004 .

[27]  D. Khoshtariya,et al.  Probing protein hydration by the difference OH (OD) vibrational spectroscopy: Interfacial percolation network involving highly polarizable water-water hydrogen bonds , 2003 .

[28]  G. Walrafen.  Raman Spectral Studies of the Effects of Electrolytes on Water , 1962 .

[29]  E. Clementi,et al.  Solvated water molecules and hydrogen-bridged networks in liquid water , 1993 .

[30]  S. Yoshioki.  Application of the independent molecule model to the calculation of free energy and rigid-body motions of water hexamers. , 2003, Journal of molecular graphics & modelling.

[31]  J. B. Paul,et al.  Direct Measurement of Water Cluster Concentrations by Infrared Cavity Ringdown Laser Absorption Spectroscopy , 1997 .

[32]  K. Rao,et al.  High resolution infrared spectra of water vapor , 1969 .

[33]  Michel Masella,et al.  Relation between cooperative effects in cyclic water, methanol/water, and methanol trimers and hydrogen bonds in methanol/water, ethanol/water, and dimethylether/water heterodimers , 1998 .

[34]  H. Eugene Stanley,et al.  Interpretation of the unusual behavior of H2O and D2O at low temperatures: Tests of a percolation model , 1980 .

[35]  J. Sadlej.  Theoretical study of structure and spectra of cage clusters (H2O)n, n=11,12 , 2001 .

[36]  K. Jordan,et al.  Low-Energy Structures and Vibrational Frequencies of the Water Hexamer: Comparison with Benzene-(H2O)6 , 1994 .

[37]  Edoardo Aprà,et al.  High-level ab initio calculations for the four low-lying families of minima of (H2O)20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials. , 2004, The Journal of chemical physics.

[38]  David J. Wales,et al.  Global minima of water clusters (H2O)n, n≤21, described by an empirical potential , 1998 .

[39]  B. Grigorenko,et al.  Hydrogen bonding at the diatomics-in-molecules level: Water clusters , 2000 .

[40]  P. Wernet,et al.  The Structure of the First Coordination Shell in Liquid Water , 2004, Science.

[41]  J. Flament,et al.  A pairwise and two many-body models for water: Influence of nonpairwise effects upon the stability and geometry of (H2O)n cyclic (n=3–6) and cagelike (n=6–20) clusters , 1997 .

[42]  Z. Huang,et al.  High‐resolution near‐infrared spectroscopy of water dimer , 1989 .

[43]  C. Ratcliffe,et al.  Vibrational spectral studies of solutions at elevated temperatures and pressures. 5. Raman studies of liquid water up to 300.degree.C , 1982 .

[44]  S. Leutwyler,et al.  Water hexamer clusters: Structures, energies, and predicted mid-infrared spectra , 2002 .

[45]  J. Perchard.  Anharmonicity and hydrogen bonding. III. Analysis of the near infrared spectrum of water trapped in argon matrix , 2001 .

[46]  G. Sarkisov,et al.  The thermodynamics and structure of liquid water , 1974 .

[47]  Sotiris S. Xantheas,et al.  AB INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)N, N=1-6. III: COMPARISON OF DENSITY FUNCTIONAL WITH MP2 RESULTS , 1995 .

[48]  Henry S. Frank,et al.  Ion-solvent interaction. Structural aspects of ion-solvent interaction in aqueous solutions: a suggested picture of water structure , 1957 .

[49]  C. J. Tsai,et al.  Theoretical study of the (H2O)6 cluster , 1993 .

[50]  A. Stone,et al.  Contribution of Many-Body Terms to the Energy for Small Water Clusters: A Comparison of ab Initio Calculations and Accurate Model Potentials , 1997 .

[51]  Richard J. Saykally,et al.  Energetics of Hydrogen Bond Network Rearrangements in Liquid Water , 2004, Science.

[52]  Jongseob Kim,et al.  Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies , 1998 .

[53]  Nauta,et al.  Formation of cyclic water hexamer in liquid helium: the smallest piece of Ice , 2000, Science.

[54]  G. Walrafen,et al.  Temperature dependence of the low‐ and high‐frequency Raman scattering from liquid water , 1986 .