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Title: The Water Dimer II: Theoretical Investigations

Journal Article · · Chemical Physics Letters
 [1];  [2];  [1]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Advanced Computing, Mathematics and Data Division
+ Show Author Affiliations

As the archetype of aqueous hydrogen bonding, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. In this article, we present a detailed chronological review of the theoretical advances made using electronic structure methods to address the structure, hydrogen bonding and vibrational spectroscopy of the water dimer, as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interactions in clusters and the condensed phases of water.

Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF)
Grant/Contract Number:
AC05-76RL01830; 1300723; AC02-05CH11231
OSTI ID:
1432507
Alternate ID(s):
OSTI ID: 1601178; OSTI ID: 1691850
Journal Information:
Chemical Physics Letters, Vol. 700; ISSN 0009-2614
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 64 works
Citation information provided by
Web of Science

References (116)

Molecular‐Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O journal April 1968
AB Initio Studies of Hydrogen Bonds: The Water Dimer Paradigm journal October 1994
The structure of water dimer from molecular beam electric resonance spectroscopy journal January 1977
Partially deuterated water dimers: Microwave spectra and structure journal May 1980
Studies of molecular association in H 2 O and D 2 O vapors by measurement of thermal conductivity journal September 1979
Convergence to the basis‐set limit in ab initio calculations at the correlated level on the water dimer journal October 1992
On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy journal June 1996
The water dimer interaction energy: Convergence to the basis set limit at the correlated level journal September 1997
Local Treatment of Electron Correlation in Molecular Clusters:  Structures and Stabilities of (H 2 O) n , n = 2−4 journal July 1998
Ab initio MO–VB study of water dimer journal July 1998
Ab initio Monte Carlo simulation using multicanonical algorithm: temperature dependence of the average structure of water dimer journal February 1999
Reliable theoretical treatment of molecular clusters: Counterpoise-corrected potential energy surface and anharmonic vibrational frequencies of the water dimer journal January 1999
A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models
  • Halkier, Asger; Koch, Henrik; Jørgensen, Poul
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050248
journal October 1997
Basis set convergence of the interaction energy of hydrogen-bonded complexes journal November 1999
Computational determination of equilibrium geometry and dissociation energy of the water dimer
  • Klopper, W.; M. van Duijneveldt-van de Rijdt, J. G. C.; van Duijneveldt, F. B.
  • Physical Chemistry Chemical Physics, Vol. 2, Issue 10 https://doi.org/10.1039/a910312k
journal January 2000
Hydrogen bonding at the diatomics-in-molecules level: Water clusters journal August 2000
Water pair potential of near spectroscopic accuracy. I. Analysis of potential surface and virial coefficients journal October 2000
Hydrogen Bond Energy of the Water Dimer journal January 1996
A new potential energy surface for the water dimer obtained from separate fits of ab initio electrostatic, induction, dispersion and exchange energy contributions journal July 2006
Transition structures for the interchange of hydrogen atoms within the water dimer journal January 1990
Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses journal January 2002
Ab Initio Potential Energy and Dipole Moment Surfaces of (H 2 O) 2 † journal January 2006
MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio -based potential energy surfaces journal February 2008
Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer journal April 2009
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential ( TTM3-F , v. 3.0) to describe the vibrational spectra of water clusters and liquid water journal February 2008
Communication: Determination of the bond dissociation energy ( D 0 ) of the water dimer, (H 2 O) 2 , by velocity map imaging journal June 2011
Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters journal May 2010
Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface journal March 2008
Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water journal March 2008
A first principles polarizable water model for molecular simulations: application to a water dimer journal November 2002
Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian journal August 2008
CCSDTQ Optimized Geometry of Water Dimer journal November 2012
Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H 2 O) n  = 2, 3, 4, 5, 6 journal April 2015
A computational evaluation of the water-dimer populations in saturated steam recommended for applications to the Earth's, planetary and cometary atmospheres journal July 1992
Pressure enhancement of gas-phase water oligomer populations: A RRHO MCY-B/EPEN computational study journal June 1987
Temperature enhancement of water-oligomer populations in saturated aqueous vapour journal June 1987
Computational studies of water clusters: temperature, pressure, and saturation effects on cluster fractions within the RRHO MCY-B/EPEN steam journal September 1990
A comparative study of the water-dimer gas-phase thermodynamics in the BJH- and MCYL-type flexible potentials journal February 1991
A refined evaluation of the gas-phase water-dimerization equilibrium constant within non-rigid BJH- and MCY-type potentials journal May 1992
Clustering, Saturated Vapors, and the Atmosphere journal June 2003
Computational modelling for the clustering degree in the saturated steam and the water-containing complexes in the atmosphere journal February 2006
Water-Dimer Stability and Its Fullerene Encapsulations journal April 2015
Calculations of the water-dimer encapsulations into C 84 journal August 2015
Atmospheric Detection of Water Dimers via Near-Infrared Absorption journal June 2003
Laboratory measurements of water vapour continuum absorption in spectral region 5000–5600 cm<SUP>-1</SUP>: Evidence for water dimers journal October 2004
Ab initio investigation of the structure, stability, and atmospheric distribution of molecular clusters containing H 2 O, CO 2 , and N 2 O journal January 2008
Active Thermochemical Tables: Water and Water Dimer journal May 2013
Thermodynamics of Forming Water Clusters at Various Temperatures and Pressures by Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO Model Chemistries; Implications for Atmospheric Chemistry journal March 2004
Towards extending the applicability of density functional theory to weakly bound systems journal November 2001
Dispersion Energy from Density-Functional Theory Description of Monomers journal July 2003
From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties journal February 2004
Bonding Properties of the Water Dimer:  A Comparative Study of Density Functional Theories journal March 2004
Proper Gaussian Basis Sets for Density Functional Studies of Water Dimers and Trimers journal November 2005
Natural Energy Decomposition Analysis:  Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters journal December 2005
The Kohn-Sham density of states and band gap of water: From small clusters to liquid water journal August 2005
Characterizing the Potential Energy Surface of the Water Dimer with DFT:  Failures of Some Popular Functionals for Hydrogen Bonding journal June 2006
Basis Set Superposition Error along the Free-Energy Surface of the Water Dimer journal June 2007
The Limitations of Certain Density Functionals in Modeling Neutral Water Clusters journal March 2008
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 journal January 2002
AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid journal March 2009
Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations journal September 2009
Electron Donation in the Water-Water Hydrogen Bond journal December 2008
A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error journal February 2011
Strength of hydrogen bonds of water depends on local environment journal April 2012
Vibrational wave functions and spectroscopy of (H 2 O) n , n =2,3,4,5: Vibrational self‐consistent field with correlation corrections journal December 1996
Calculation of OH-stretching band intensities of the water dimer and trimer journal May 1999
Calculated OH-stretching and HOH-bending vibrational transitions in the water dimer journal January 2003
Hydrogen Bonded OH-Stretching Vibration in the Water Dimer journal February 2007
Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer:  Comparison of Different Vibrational Approaches journal May 2008
Calculated Band Profiles of the OH-Stretching Transitions in Water Dimer journal July 2008
Widening of the hydrogen bonded OH-streching bands due to the wagging and OO-stretching modes in H2O·H2O journal September 2011
Prediction of Accurate Anharmonic Experimental Vibrational Frequencies for Water Clusters, (H 2 O) n , n = 2−5 journal January 2006
The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters journal August 2011
Local vibrational modes of the water dimer – Comparison of theory and experiment journal December 2012
Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface journal January 2002
Ab initio studies of cyclic water clusters (H 2 O) n , n =1–6. II. Analysis of many‐body interactions journal May 1994
The structure of the water trimer from ab initio calculations journal May 1993
Cooperativity and hydrogen bonding network in water clusters journal August 2000
Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles journal January 2002
Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles journal January 2002
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient journal November 2013
The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited journal March 2006
Spectroscopic Determination of the Water Pair Potential journal May 1999
Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers journal July 2006
The Water Trimer journal July 2003
Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water journal January 1981
Revised TIPS for simulations of liquid water and aqueous solutions journal October 1982
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions journal May 2000
Free energy perturbation and dynamical nucleation study of water dimer and trimer through TIP5P water model journal January 2006
Comparison of TIP5P water model and TIP4P water model in cluster nucleation kinetics study through umbrella sampling and free energy perturbation journal April 2006
On the analytical representation of free energy profiles with a Morse/long-range model: Application to the water dimer journal June 2013
Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states with split Wigner pseudospectral approach. II. Improvements and tests of additional potentials journal April 1999
Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties journal January 1998
Water Dimers in the Atmosphere II:  Results from the VRT(ASP-W)III Potential Surface journal February 2004
Vibration−Rotation−Tunneling Levels of the Water Dimer from an ab Initio Potential Surface with Flexible Monomers journal May 2009
Water dimer vibration–rotation tunnelling levels from vibrationally averaged monomer wavefunctions journal June 2010
The vibrational spectrum of (H2O)2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90 cm−1 journal October 2004
High‐resolution near‐infrared spectroscopy of water dimer journal December 1989
Spectra of water dimer from a new ab initio potential with flexible monomers journal July 2012
A study to improve the van der Waals component of the interaction in water clusters journal November 2008
Permanent and Induced Molecular Moments and Long-Range Intermolecular Forces book January 1967
Intermolecular potential functions and the properties of water journal January 1982
Contribution of water dimer absorption to the millimeter and far infrared atmospheric water continuum journal June 2007
A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges journal February 2012
CI study of the water dimer potential surface journal February 1976
Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential journal January 1976
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 journal March 1999
A quantitative account of quantum effects in liquid water journal October 2006
Quantum effects in liquid water from an ab initio -based polarizable force field journal August 2007
Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field journal October 2009
The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data journal March 1997
Infrared intensities of the stretching and librational bands of H2O, D2O, and HDO in solids journal May 1968
The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials journal May 2006
Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase journal December 2012
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties journal July 2014
Predictions for water clusters from a first-principles two- and three-body force field journal May 2014

Cited By (9)

Spectra of the D 2 O dimer in the O–D fundamental stretch region: Vibrational dependence of tunneling splittings and lifetimes journal April 2019
Water in protein hydration and ligand recognition journal August 2019
Observation of the Low‐Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces journal August 2019
Water dimer isomers: interaction energies and electronic structure journal January 2020
Exploring optimization strategies for improving explicit water models: Rigid n-point model and polarizable model based on Drude oscillator journal November 2019
Micro-solvation of CO in water: infrared spectra and structural calculations for (D 2 O) 2 –CO and (D 2 O) 3 –CO journal January 2019
Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach journal March 2019
Observation of the Low‐Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces journal August 2019
Spectra of the D2O dimer in the O-D fundamental stretch region: vibrational dependence of tunneling splittings and lifetimes text January 2019

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