Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer
about
Communication: spectroscopic measurement of the binding energy of a carboxylic acid-water dimer.Spectrum and infrared intensities of OH-stretching bands of water dimers.Overtone vibrational spectroscopy in H2-H2O complexes: a combined high level theoretical ab initio, dynamical and experimental study.Far-infrared VRT spectroscopy of the water dimer: Characterization of the 20 μm out-of-plane librational vibration.Infrared spectroscopy of the ν2 band of the water monomer and small water clusters (H2O)n=2,3,4 in helium droplets.Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions.Binding energies from diffusion Monte Carlo for the MB-pol H2O and D2O dimer: A comparison to experimental values.Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface.Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations.A refined potential for hydroxylamine clusters and the liquid phase.Reactivity boundaries for chemical reactions associated with higher-index and multiple saddles.Communication: determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging.Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential.Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis.An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.Spectroscopic signatures of proton transfer dynamics in the water dimer cation.Instanton calculations of tunneling splittings for water dimer and trimer.Two-component, ab initio potential energy surface for CO2-H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both.Infrared shifts of the water dimer from the fully flexible ab initio HBB2 potential.Spectra of water dimer from a new ab initio potential with flexible monomers.On the photophysics and photochemistry of the water dimer.The Intermolecular S−H⋅⋅⋅Y (Y=S,O) hydrogen bond in the H2S dimer and the H2 S-MeOH complex.Low Temperature Kinetics of the First Steps of Water Cluster Formation.The catalytic effect of water, water dimers and water trimers on H2S + (3)O2 formation by the HO2 + HS reaction under tropospheric conditions.An adiabatic model for calculating overtone spectra of dimers such as (H(2)O)(2).Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters.Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment.Coupled-monomers in molecular assemblies: theory and application to the water tetramer, pentamer, and ring hexamer.Communication: quasiclassical trajectory calculations of correlated product-state distributions for the dissociation of (H2O)2 and (D2O)2.Communication: rigorous calculation of dissociation energies (D0) of the water trimer, (H2O)3 and (D2O)3.Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer.Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: application to small water clusters.A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer.Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system.Full-dimensional, ab initio potential energy and dipole moment surfaces for water.
P2860
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P2860
Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer
description
2009 nî lūn-bûn
@nan
2009 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Accurate ab initio and “hybrid ...... ir spectrum of the water dimer
@ast
Accurate ab initio and “hybrid ...... ir spectrum of the water dimer
@en
type
label
Accurate ab initio and “hybrid ...... ir spectrum of the water dimer
@ast
Accurate ab initio and “hybrid ...... ir spectrum of the water dimer
@en
prefLabel
Accurate ab initio and “hybrid ...... ir spectrum of the water dimer
@ast
Accurate ab initio and “hybrid ...... ir spectrum of the water dimer
@en
P2093
P2860
P356
P1476
Accurate ab initio and “hybrid ...... ir spectrum of the water dimer
@en
P2093
Alex Shank
Alexey Kaledin
Joel M. Bowman
Yimin Wang
P2860
P304
P356
10.1063/1.3112403
P407
P577
2009-04-14T00:00:00Z