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The chemical shift of deprotonated water dimer: ab initio path integral simulation.Internal state thermometry of cold trapped molecular anions.The multigrid POTFIT (MGPF) method: grid representations of potentials for quantum dynamics of large systems.A generalized reactive force field for nonlinear hydrogen bonds: hydrogen dynamics and transfer in malonaldehyde.Using fixed-node diffusion Monte Carlo to investigate the effects of rotation-vibration coupling in highly fluxional asymmetric top molecules: application to H2D+.Chemical dynamics simulations of the monohydrated OH(-)(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment.Near-infrared spectroscopy and anharmonic theory of the H2O+Ar1,2 cation complexes.Vibrational self-consistent field theory using optimized curvilinear coordinates.Correlated ab initio investigations on the intermolecular and intramolecular potential energy surfaces in the ground electronic state of the O2(-)(X2Πg)-HF(X1Σ+) complex.Multidimensional local mode calculations for the vibrational spectra of OH(-)(H2O)2 and OH(-)(H2O)2·Ar.Insights from first principles molecular dynamics studies toward infrared multiple-photon and single-photon action spectroscopy: case study of the proton-bound dimethyl ether dimer.Computing vibrational energy levels by using mappings to fully exploit the structure of a pruned product basis.A rigorous full-dimensional quantum dynamics calculation of the vibrational energies of H3O-2.Using neural networks to represent potential surfaces as sums of products.Isotope effects of ground and lowest lying vibrational states of H(3-x)D(x)O2(-) complexes.Perspective: Water cluster mediated atmospheric chemistry
P2860
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P2860
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
Quantum studies of the vibrations in H3O2− and D3O2−
@en
Quantum studies of the vibrations in H3O2− and D3O2−
@nl
type
label
Quantum studies of the vibrations in H3O2− and D3O2−
@en
Quantum studies of the vibrations in H3O2− and D3O2−
@nl
prefLabel
Quantum studies of the vibrations in H3O2− and D3O2−
@en
Quantum studies of the vibrations in H3O2− and D3O2−
@nl
P2093
P2860
P356
P1476
Quantum studies of the vibrations in H3O2− and D3O2−
@en
P2093
Anne B. McCoy
Joel M. Bowman
Stuart Carter
P2860
P304
P356
10.1063/1.2001654
P407
P577
2005-08-08T00:00:00Z