New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.
about
Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimerConcerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism.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.Understanding high-resolution spectra of nonrigid molecules using group theory.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.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.Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory.Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis.Instanton calculations of tunneling splittings for water dimer and trimer.Spectra of water dimer from a new ab initio potential with flexible monomers.An adiabatic model for calculating overtone spectra of dimers such as (H(2)O)(2).Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters.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.Full-dimensional, ab initio potential energy and dipole moment surfaces for water.MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.Far-infrared absorption of water clusters by first-principles molecular dynamics
P2860
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P2860
New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.
description
2008 nî lūn-bûn
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2008年の論文
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2008年学术文章
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2008年学术文章
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2008年学术文章
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2008年学术文章
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name
New ab initio potential energy ...... g levels of (H2O)2 and (D2O)2.
@en
New ab initio potential energy surface and the vibration-rotation-tunneling levels of
@nl
type
label
New ab initio potential energy ...... g levels of (H2O)2 and (D2O)2.
@en
New ab initio potential energy surface and the vibration-rotation-tunneling levels of
@nl
prefLabel
New ab initio potential energy ...... g levels of (H2O)2 and (D2O)2.
@en
New ab initio potential energy surface and the vibration-rotation-tunneling levels of
@nl
P2093
P2860
P50
P356
P1476
New ab initio potential energy ...... g levels of (H2O)2 and (D2O)2.
@en
P2093
Ad van der Avoird
Joel M Bowman
Ross E A Kelly
P2860
P304
P356
10.1063/1.2822115
P407
P577
2008-01-01T00:00:00Z