IR Spectra of the Water Hexamer: Theory, with Inclusion of the Monomer Bend Overtone, and Experiment Are in Agreement.
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Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.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.Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures.An ab initio anharmonic approach to study vibrational spectra of small ammonia clusters.Internal electric fields in small water clusters [(H2O)n; n = 2-6].Accurate vibrational spectra via molecular tailoring approach: a case study of water clusters at MP2 level.On-the-fly ab intito calculations of anharmonic vibrational frequencies: local-monomer theory and application to HCl clusters.Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment.The Raman spectrum of isolated water clusters
P2860
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P2860
IR Spectra of the Water Hexamer: Theory, with Inclusion of the Monomer Bend Overtone, and Experiment Are in Agreement.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
IR Spectra of the Water Hexame ...... d Experiment Are in Agreement.
@en
type
label
IR Spectra of the Water Hexame ...... d Experiment Are in Agreement.
@en
prefLabel
IR Spectra of the Water Hexame ...... d Experiment Are in Agreement.
@en
P356
P1476
IR Spectra of the Water Hexame ...... d Experiment Are in Agreement.
@en
P2093
Joel M Bowman
Yimin Wang
P304
P356
10.1021/JZ400414A
P577
2013-03-21T00:00:00Z