Ions at the Air/Water Interface

We present results from theoretical studies of aqueous ionic solvation of alkali halides aimed at developing a microscopic description of structure and dynamics at the interface between air and sal...

[1]  T. Kitsopoulos,et al.  Threshold Photodetachment Spectroscopy of the I + HI Transition-State Region , 1990 .

[2]  Stephen E. Bradforth,et al.  The ejection distribution of solvated electrons generated by the one-photon photodetachment of aqueous I− and two-photon ionization of the solvent , 2000 .

[3]  J. Bottenheim,et al.  Cl and Br atom concentrations during a surface boundary layer ozone depletion event in the Canadian High Arctic , 2000 .

[4]  M. Parrinello,et al.  Density-functional study of hydration of sodium in water clusters , 1998 .

[5]  B. Finlayson‐Pitts,et al.  Bromine activation in the troposphere by the dark reaction of O3 with seawater ice , 1998 .

[6]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[7]  J. Bikerman Surface Chemistry: Theory and Applications , 1958 .

[8]  G. Scuseria,et al.  Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions , 2001 .

[9]  P. Jungwirth,et al.  Ultrafast Dynamics of Chlorine-Water and Bromine-Water Radical Complexes Following Electron Photodetachment in Their Anionic Precursors , 2000 .

[10]  Michele Parrinello,et al.  Structural, electronic, and bonding properties of liquid water from first principles , 1999 .

[11]  Jerzy Leszczynski,et al.  Properties and nature of interactions in Cl−(H2O)nn=1,6 clusters: a theoretical study , 2000 .

[12]  M. Berkowitz,et al.  Structure and dynamics of Cl−(H2O)20 clusters: The effect of the polarizability and the charge of the ion , 1992 .

[13]  P. Quinn,et al.  Oceanographic context of the First Aerosol Characterization Experiment (ACE 1): A physical, chemical, and biological overview , 1999 .

[14]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[15]  B. C. Garrett,et al.  Photoelectron spectra of the hydrated iodine anion from molecular dynamics simulations , 1993 .

[16]  M. Molina,et al.  Phase transitions of sea-salt/water mixtures at low temperatures: Implications for ozone chemistry in the polar marine boundary layer , 2000 .

[17]  Marvin Johnson,et al.  VIBRATIONAL SPECTROSCOPY OF SMALL BR-.(H2O)N AND I-.(H2O)N CLUSTERS : INFRARED CHARACTERIZATION OF THE IONIC HYDROGEN BOND , 1998 .

[18]  M. Parrinello,et al.  Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex , 2001 .

[19]  Max L. Berkowitz,et al.  Structures of Cl-(H2O)n and F -(H2O)n (n=2,3,..., 15) clusters. Molecular dynamics computer simulations , 1994 .

[20]  H. Akimoto,et al.  Heterogeneous processes involving sodium halide particles and ozone: Molecular bromine release in the marine boundary layer in the absence of nitrogen oxides , 1998 .

[21]  Marvin Johnson,et al.  An infrared study of the competition between hydrogen-bond networking and ionic solvation: Halide-dependent distortions of the water trimer in the X−⋅(H2O)3, (X=Cl, Br, I) systems , 1999 .

[22]  J. Hynes,et al.  A theoretical analysis of the sum frequency generation spectrum of the water surface , 2000 .

[23]  Gilles H. Peslherbe,et al.  Structure of NaI ion pairs in water clusters , 2000 .

[24]  D. Blake,et al.  Tropospheric hydroxyl and atomic chlorine concentrations, and mixing timescales determined from hydrocarbon and halocarbon measurements made over the Southern Ocean , 1999 .

[25]  P. Rossky,et al.  ELECTRONIC AND SOLVENT RELAXATION DYNAMICS OF A PHOTOEXCITED AQUEOUS HALIDE , 1996 .

[26]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[27]  Marvin Johnson,et al.  Mass-selected “matrix isolation” infrared spectroscopy of the I−·(H2O)2 complex: making and breaking the inter-water hydrogen-bond , 1998 .

[28]  M. Berkowitz,et al.  Photodetachment spectra of Cl−(H2O)n clusters. Predictions and comparisons , 1997 .

[29]  P. Crutzen,et al.  The role of BrNO3 in marine tropospheric chemistry: A model study , 1999 .

[30]  J. Randles Structure at the Free Surface of Water and Aqueous Electrolyte Solutions , 1977 .

[31]  Jong-Ho Choi,et al.  Vibrational Spectroscopy of the Cl.(H2O)n Anionic Clusters, n = 1-5 , 1998 .

[32]  W. Sheu,et al.  Precursors of the charge-transfer-to-solvent states in I-(H2O)n clusters , 2000 .

[33]  Douglas J. Tobias,et al.  Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry , 2001 .

[34]  Mark S. Gordon,et al.  Solvation of Sodium Chloride: An Effective Fragment Study of NaCl(H2O)n , 1999 .

[35]  Han Myoung Lee,et al.  Comparative ab initio study of the structures, energetics and spectra of X−⋅(H2O)n=1–4 [X=F, Cl, Br, I] clusters , 2000 .

[36]  W. Sheu,et al.  Iodine effect on the relaxation pathway of photoexcited I−(H2O)n clusters , 2001 .

[37]  G. Markovich,et al.  Photoelectron spectroscopy of iodine anion solvated in water clusters , 1991 .

[38]  J. Hemminger,et al.  Surface segregation of bromine in bromide doped NaCl: Implications for the seasonal variations in Arctic ozone , 2000 .

[39]  B. C. Garrett,et al.  The quantum vibrational dynamics of Cl−(H2O)n clusters , 2000 .

[40]  Gil Markovich,et al.  Photoelectron spectroscopy of Cl−, Br−, and I− solvated in water clusters , 1994 .

[41]  G. Richmond Structure and bonding of molecules at aqueous surfaces. , 2001, Annual review of physical chemistry.

[42]  T. Darden,et al.  A smooth particle mesh Ewald method , 1995 .

[43]  S. Bradforth,et al.  Map for the Relaxation Dynamics of Hot Photoelectrons Injected into Liquid Water via Anion Threshold Photodetachment and above Threshold Solvent Ionization , 2001 .

[44]  Steen Brøndsted Nielsen,et al.  Spectroscopic Observation of Ion-Induced Water Dimer Dissociation in the X-·(H2O)2 (X = F, Cl, Br, I) Clusters , 1999 .

[45]  Car,et al.  Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.

[46]  B. Finlayson‐Pitts,et al.  Unexpectedly high concentrations of molecular chlorine in coastal air , 1998, Nature.

[47]  Marvin Johnson,et al.  Precursor of the Iaq− charge‐transfer‐to‐solvent (CTTS) band in I−⋅(H2O)n clusters , 1996 .

[48]  Paul J. Crutzen,et al.  Model study indicating halogen activation and ozone destruction in polluted air masses transported to the sea , 1996 .

[49]  Jongseob Kim,et al.  Charge transfer to solvent (CTTS) energies of small X−(H2O)n=1–4 (X=F, Cl, Br, I) clusters: Ab initio study , 2000 .

[50]  E. Killmann Adsorption and the Gibbs Surface Excess , 1984 .

[51]  L. Dang,et al.  Molecular dynamics simulations of aqueous ionic clusters using polarizable water , 1993 .

[52]  D. Tobias,et al.  Chloride Anion on Aqueous Clusters, at the Air−Water Interface, and in Liquid Water: Solvent Effects on Cl- Polarizability , 2002 .

[53]  Martins,et al.  Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.

[54]  G. Scuseria,et al.  Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals , 2001 .

[55]  M. Berkowitz,et al.  The solvation of Cl-, Br-, and I- in acetonitrile clusters: Photoelectron spectroscopy and molecular dynamics simulations , 1996 .

[56]  R. Levine,et al.  Reaction Dynamics in Clusters and Condensed Phases , 1994 .

[57]  M. Berkowitz,et al.  Many-body effects in molecular dynamics simulations of Na +(H2O)n and Cl-(H2O) n clusters , 1991 .

[58]  P. Edwards,et al.  The polarizabilities of species present in ionic solutions , 1992 .

[59]  M. Zahniser,et al.  Reactive Uptake of Cl2(g) and Br2(g) by Aqueous Surfaces as a Function of Br- and I- Ion Concentration: The Effect of Chemical Reaction at the Interface , 1995 .

[60]  Marvin Johnson,et al.  Vibrational Spectroscopy of the Ionic Hydrogen Bond: Fermi Resonances and Ion−Molecule Stretching Frequencies in the Binary X-·H2O (X = Cl, Br, I) Complexes via Argon Predissociation Spectroscopy , 1998 .

[61]  G. Grégoire,et al.  Is NaI soluble in water clusters? , 1998 .

[62]  Lars Onsager,et al.  The Surface Tension of Debye‐Hückel Electrolytes , 1934 .

[63]  L. Dang Characterization of water octamer, nanomer, decamer, and iodide–water interactions using molecular dynamics techniques , 1999 .

[64]  E. W. Schlag,et al.  High-Resolution Zero Kinetic Energy (ZEKE) Photoelectron Spectroscopy of Molecular Systems , 1991 .

[65]  R. Koppmann,et al.  Hydrocarbon measurements during tropospheric ozone depletion events : Evidence for halogen atom chemistry , 1999 .

[66]  S. Bradforth,et al.  Excited States of Iodide Anions in Water: A Comparison of the Electronic Structure in Clusters and in Bulk Solution , 2002 .

[67]  R. Sander,et al.  Variation of sea salt aerosol pH with relative humidity , 2001 .

[68]  I. Benjamin Theoretical study of ion solvation at the water liquid–vapor interface , 1991 .

[69]  L. Dang,et al.  Molecular Mechanism of Ion Binding to the Liquid/Vapor Interface of Water , 2002 .

[70]  P. Jungwirth,et al.  Relaxation of chlorine anions solvated in small water clusters upon electron photodetachment. , 1998 .

[71]  R. Watts,et al.  Probing Temperature Effects on the Hydrogen Bonding Network of the Cl-(H2O)2 Cluster , 1999 .

[72]  Lehr,et al.  Electron solvation in finite systems: femtosecond dynamics of iodide. (Water)n anion clusters , 1999, Science.

[73]  A. Pohorille,et al.  Interaction of monovalent ions with the water liquid-vapor interface: a molecular dynamics study. , 1991, The Journal of chemical physics.

[74]  Steven J. Stuart,et al.  Surface Curvature Effects in the Aqueous Ionic Solvation of the Chloride Ion , 1999 .

[75]  P. Jungwirth How Many Waters Are Necessary To Dissolve a Rock Salt Molecule , 2000 .

[76]  Sotiris S. Xantheas,et al.  Quantitative Description of Hydrogen Bonding in Chloride−Water Clusters , 1996 .

[77]  S. Bradforth,et al.  Femtosecond dynamics of photodetachment of the iodide anion in solution: resonant excitation into the charge-transfer-to-solvent state , 1998 .

[78]  J. Hemminger,et al.  Physical Chemistry of Airborne Sea Salt Particles and Their Components , 2000 .

[79]  G. Markovich,et al.  The Solvation of Halogen Anions in Water Clusters , 1994 .

[80]  P. Shepson,et al.  The role of Br2 and BrCl in surface ozone destruction at polar sunrise. , 2001, Science.

[81]  D. Tobias,et al.  Surface Effects on Aqueous Ionic Solvation: A Molecular Dynamics Simulation Study of NaCl at the Air/Water Interface from Infinite Dilution to Saturation , 2000 .

[82]  A. R. Ravishankara,et al.  Heterogeneous and Multiphase Chemistry in the Troposphere , 1997 .

[83]  E. Rideal The Physics and Chemistry of Surfaces , 1931, Nature.

[84]  A. Kelley,et al.  Resonance Raman and ab Initio Studies of the Electronic Transitions of Aqueous Azide Anion , 2001 .

[85]  M. Berkowitz,et al.  Stabilization energies of Cl−, Br−, and I− ions in water clusters , 1993 .

[86]  B. Lee,et al.  The interpretation of protein structures: estimation of static accessibility. , 1971, Journal of molecular biology.

[87]  U. Boesl Anion-ZEKE Spectroscopy of the Iodine Water Cluster , 1996 .

[88]  H. Tanida,et al.  Dehydration of iodide segregated by tetraalkylammonium at the air/solution interface studied by photoelectron emission spectroscopy , 1998 .

[89]  A. Kaldor,et al.  Resonances in the photodetachment cross section of Au−2 , 1991 .

[90]  Maximally-localized Wannier functions for disordered systems: application to amorphous silicon , 1998, cond-mat/9804019.

[91]  S. Xantheas,et al.  Microscopic hydration of the fluoride anion , 1999 .

[92]  M. Berkowitz,et al.  Enthalpies of formation and stabilization energies of Br− (H2O)n (n=1,2, …, 15) clusters. Comparisons between molecular dynamics computer simulations and experiment , 1994 .

[93]  Michele Parrinello,et al.  Ab initio molecular-dynamics simulation of K+ solvation in water , 1999 .

[94]  A. Nitzan,et al.  Association of ion pairs in clusters of dielectric solvents , 1992 .

[95]  Nicholas J. Wright,et al.  Direct calculation of anharmonic vibrational states of polyatomic molecules using potential energy surfaces calculated from density functional theory , 2000 .

[96]  K. Jordan,et al.  Theoretical Study of the Dipole-Bound Excited States of I-(H2O)4 , 2002 .

[97]  Steven J. Stuart,et al.  Effects of Polarizability on the Hydration of the Chloride Ion , 1996 .

[98]  M. Shultz,et al.  Sum Frequency Generation of Water on NaCl, NaNO3, KHSO4, HCl, HNO3, and H2SO4 Aqueous Solutions , 2000 .

[99]  Peter A. Kollman,et al.  Implementation of nonadditive intermolecular potentials by use of molecular dynamics: development of a water-water potential and water-ion cluster interactions , 1990 .

[100]  H. Coker Empirical free-ion polarizabilities of the alkali metal, alkaline earth metal, and halide ions , 1976 .

[101]  P. Mirabel,et al.  INVESTIGATION OF THE UPTAKE RATE OF OZONE AND METHYL HYDROPEROXIDE BY WATER SURFACES , 1997 .