The vibrational predissociation spectra of the H5O2 +RGn(RG = Ar,Ne) clusters: correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion.

No abstract is available for this paper.

• Publication year

  2005

• Venue

  Journal of Chemical Physics

• Publication date

  2005-06-24

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1063/1.1927522PMID 16035751
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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• References

  2018cites this paper
• Infrared Spectra of Protonated Water Clusters, H+(H2O)4, in Eigen and Zundel Forms Studied by Vibrational Quasi-Degenerate Perturbation Theory.

  2017cites this paper
• Reinvestigation of the Infrared Spectrum of the Gas-Phase Protonated Water Tetramer.

  2017cites this paper
• Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory.

  2017cites this paper
• High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H+(H2O)4 Find a Single Match to Experiment.

  2017cites this paper
• MP4 study of the multimode coupling in protonated water dimer

  2017cites this paper
• Complex rovibrational dynamics of the Ar·NO+ complex.

  2017cites this paper
• Why is the “Donor-Acceptor” Stretching a sine qua non in Understanding the Vibrational Signatures of Ionic Hydrogen Bonds?

  2017cites this paper
• MP4 Study of the Anharmonic Coupling of the Shared Proton Stretching Vibration of the Protonated Water Dimer in Equilibrium and Transition States.

  2017cites this paper
• Which Density Functional Should Be Used to Describe Protonated Water Clusters?

  2017cites this paper
• Modelling Chemical Reactions Using Empirical Force Fields

  2017cites this paper
• Efficient, "On-the-Fly", Born-Oppenheimer and Car-Parrinello-type Dynamics with Coupled Cluster Accuracy through Fragment Based Electronic Structure.

  2017cites this paper
• IR Spectroscopy of Protonated Acetylacetone and Its Water Clusters: Enol-Keto Tautomers and Ion→Solvent Proton Transfer.

  2017cites this paper
• DFT Study of Hydrogen-Bonding Interaction, Solvation Effect, and Electric-Field Effect on Raman Spectra of Hydrated Proton.

  2016cites this paper
• A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues.

  2016cites this paper
• Tuning the vibrational coupling of H3O+ by changing its solvation environment.

  2016cites this paper
• Hybrid Extended Lagrangian, Post-Hartree-Fock Born-Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic Structure.

  2016cites this paper
• Making Mass Spectrometry See the Light: The Promises and Challenges of Cryogenic Infrared Ion Spectroscopy as a Bioanalytical Technique

  2016cites this paper
• Computer simulation of an excess proton in aqueous systems

  2016cites this paper
• Isotope effects of ground and lowest lying vibrational states of H(3-x)D(x)O2(-) complexes.

  2016cites this paper
• How the Zundel (H5O2+) Potential Can Be Used to Predict the Proton Stretch and Bend Frequencies of Larger Protonated Water Clusters.

  2016cites this paper
• Complete Assignment of the Infrared Spectrum of the Gas-Phase Protonated Ammonia Dimer.

  2016cites this paper
• The Hydrated Excess Proton in the Zundel Cation H5 O2 (+) : The Role of Ultrafast Solvent Fluctuations.

  2016cites this paper
• A closer examination of the coupling between ionic hydrogen bond (IHB) stretching and flanking group motions in (CH3OH)2H(+): the strong isotope effects.

  2016cites this paper
• Communication: Trapping a proton in argon: Spectroscopy and theory of the proton-bound argon dimer and its solvation.

  2016cites this paper
• Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels

  2016cites this paper
• Theoretical Investigation of the Vibrational Spectroscopic Signatures of Ion-water Clusters and Peptide-water Clusters

  2016cites this paper
• Going clean: structure and dynamics of peptides in the gas phase and paths to solvation

  2015cites this paper
• Cryogenic ion trap vibrational spectroscopy of hydrogen-bonded clusters relevant to atmospheric chemistry

  2015cites this paper
• Ab Initio Molecular Dynamics Using Recursive, Spatially Separated, Overlapping Model Subsystems Mixed within an ONIOM-Based Fragmentation Energy Extrapolation Technique.

  2015cites this paper
• Proton transfer in liquid water confined inside graphene slabs.

  2015cites this paper
• Strong Quantum Coupling in the Vibrational Signatures of a Symmetric Ionic Hydrogen Bond: The Case of (CH3OH)2H(.).

  2015cites this paper
• Driven molecular dynamics studies of the shared proton motion in the H5O2+·Ar cluster: the effect of argon tagging and deuteration on vibrational spectra.

  2015cites this paper
• Protonated water dimer on benzene: standing Eigen or crouching Zundel?

  2015cites this paper
• Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H(+)(H2O)(n=2-28) Clusters.

  2015cites this paper
• Complexes of the Noble Gases with H3O+: A Theoretical Investigation of Ng(H3O+) (Ng = He—Xe)

  2015cites this paper
• Vibrational Signatures of Solvent-Mediated Deformation of the Ternary Core Ion in Size-Selected [MgSO4Mg(H2O)n=4-11](2+) Clusters.

  2015cites this paper