Ab initio potential energy and dipole moment surfaces of (H2O)2.
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Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimerSpectrum and infrared intensities of OH-stretching bands of water dimers.Hydration water and bulk water in proteins have distinct properties in radial distributions calculated from 105 atomic resolution crystal structuresModeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.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.Electronically excited and ionized states of the CH2CH2OH radical: a theoretical study.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.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.Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.Spectroscopic signatures of proton transfer dynamics in the water dimer cation.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.Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics.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.Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer.Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.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.New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.Next generation interatomic potentials for condensed systemsExplicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes
P2860
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P2860
Ab initio potential energy and dipole moment surfaces of (H2O)2.
description
2006 nî lūn-bûn
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2006年の論文
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2006年学术文章
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2006年学术文章
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2006年学术文章
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name
Ab initio potential energy and dipole moment surfaces of (H2O)2.
@en
Ab initio potential energy and dipole moment surfaces of
@nl
type
label
Ab initio potential energy and dipole moment surfaces of (H2O)2.
@en
Ab initio potential energy and dipole moment surfaces of
@nl
prefLabel
Ab initio potential energy and dipole moment surfaces of (H2O)2.
@en
Ab initio potential energy and dipole moment surfaces of
@nl
P356
P1476
Ab initio potential energy and dipole moment surfaces of (H2O)2.
@en
P2093
Joel M Bowman
P304
P356
10.1021/JP053583D
P407
P577
2006-01-01T00:00:00Z