Structures And Stability Of Hydrated Clusters Of Hydrogen Chloride ...

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• DOI:10.1063/1.476640
• Corpus ID: 91774973

Structures and stability of hydrated clusters of hydrogen chloride, HCl(H2O)n, n=1–5@article{Re1998StructuresAS, title={Structures and stability of hydrated clusters of hydrogen chloride, HCl(H2O)n, n=1–5}, author={Suyong Re and Y. Osamura and Youhei Suzuki and Henry F. Schaefer}, journal={Journal of Chemical Physics}, year={1998}, volume={109}, pages={973-977}, url={https://api.semanticscholar.org/CorpusID:91774973} }

• Suyong Re, Y. Osamura, +1 author H. Schaefer
• Published 1 July 1998
• Chemistry
• Journal of Chemical Physics

The molecular structures of the hydrated clusters of the HCl molecule, HCl(H2O)n, n=1–5, are examined by employing density functional molecular orbital methods. The most stable structures of the n=1–3 clusters are found to be of the proton nontransferred type. In the case of the n=4 cluster, the proton nontransferred and proton transferred structures have nearly similar energies. There are several stable isomers for the n=5 case and the structures of these isomers are found to be all proton… ExpandView via PublisherSave to LibrarySaveCreate AlertAlertCiteShare131 CitationsBackground Citations1View All

131 Citations

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ISOTOPE EFFECT OF HYDRATED CLUSTERS OF HYDROGEN CHLORIDE, HCL(H2O)N AND DCL(H2O)N (N = 0-4) : APPLICATION OF DYNAMIC EXTENDED MOLECULAR ORBITAL METHOD

M. TachikawaK. MoriY. OsamuraChemistry
• 1999

The recently proposed dynamic extended molecular orbital (DEMO) method is applied to the HCl(H2O) n and DCl(H2O) n (n = 0–4) clusters in order to explore the isotope effect on their structures,… Expand

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F. BalcıN. Uras-AytemizP. C. GómezR. EscribanoChemistryPhysical chemistry chemical physics : PCCP
• 2011

TLDRThe structure and spectroscopic properties of clusters of HNO(3)·HCl·(H(2)O)(n), with n = 1 to 6, have been calculated at the MP2/aug-cc-pVDZ level of theory and a correspondence is found between the coordination number of H NO( 3) and the magnitude of the X(-)-H(+) vibrational shift.Expand

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The ionic dissociation of H–X acids (X=F, Cl, Br, I) in water was examined by conducting a theoretical study on the properties of the clusters formed by the acids with up to five water molecules:… Expand

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Proton Transfer Rates in Ionized Hydrogen Chloride-Water Clusters: A Direct Ab Initio Molecular Dynamics Study.

H. TachikawaChemistryThe journal of physical chemistry. A
• 2017

Reactions of the microhydrated hydrogen chloride radical cation, [HCl-(H2O)n]+ (n = 1-5), following the ionization of the parent neutral cluster were investigated by the direct ab initio molecular… Expand

• 3

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Infrared spectra of HCl(H2O)n clusters from semiempirical Born-Oppenheimer molecular dynamics simulations.

Wei-hui LinF. PaesaniChemistryThe journal of physical chemistry. A
• 2015

TLDRThe theoretical predictions are in good agreement with the available experimental data on the relationship between spectroscopic features associated with the presence of the excess proton generated by the HCl dissociation as a function of n and the underlying water hydrogen-bonding topologies.Expand

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Dissociation chemistry of hydrogen halides in water.

S. OddeB. MhinSik LeeH. LeeKwang Soo KimChemistryThe Journal of chemical physics
• 2004

TLDRThe ionic dissociation of HX acids in water clusters up to hexamer is examined using density functional theory and Møller-Plesset second-order perturbation methods and accurate analysis based on the coupled clusters theory with singles and doubles excitations agrees with the MP2 results.Expand

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M. TachikawaChemistry
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The influence of water molecules on the proton position in H3N–HX (X=F, Cl, Br) complexes

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• 1999

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Isotope effect and cluster size dependence for water and hydrated hydrogen halide clusters: multi-component molecular orbital approach

M. TachikawaChemistry, Physics
• 2002

In order to explore the proton/deuteron (H/D) isotope effect on the structures, wavefunctions, and size dependence of water clusters, both electronic and nuclear wavefunctions are determined… Expand

• 29

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23 References

Citation TypeHas PDFAuthorMore FiltersMore FiltersFiltersSort by RelevanceSort by Most Influenced PapersSort by Citation CountSort by Recency

Size-Dependent Hydrogen Bonds of Cluster Ions between Phenol Cation Radicals and Water Molecules: A Molecular Orbital Study

Suyong ReY. OsamuraChemistry
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The ionic dissociation of HF, HCl, and H2S in water is examined using density functional theory (DFT), Hartree–Fock (HF), and Mo/ller–Plesset theory to second order (MP2). The calculations show that… Expand

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A comprehensive study of the manifestation of proton transfer in the mono- and the dihydrated complexes of hydrogen fluoride and hydrogen chloride is presented. This includes a general ab initio… Expand

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The H bonds in H2O–HF and H2O–HCl are studied and compared using ab initio molecular orbital methods and the results compared to experimental data. Basis sets used are: (i) triple valence 6‐311G**… Expand

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Structure, energetics, and vibrational spectrum of H2O–HCl

Zdzislaw LatajkaS. ScheinerChemistry
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H2O–HCl is studied using a number of basis sets including 6‐31G** and variants which are augmented by a diffuse sp shell and a second set of d functions on O and Cl. Optimization of the geometry of… Expand

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The i.r. spectra of matrix isolated water species—II. The characterisation of non-rotating monomer water species in an argon matrix by xenon doping: The matrix isolated spectra of H2O·HCl and (CH3)2O·H2O as model compounds for water dimer spectra

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Diffraction pattern and structure of aqueous hydrochloric acid solutions at 20 °C

R. TrioloA. NartenChemistry
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Hydrochloric acid solutions have been studied at concentrations from pure water to saturation with both x rays (HCl/H2O) and thermal neutrons (DCl/D2O). Such an extensive study reduces greatly the… Expand

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Ab initio molecular dynamics simulations have been carried out for solutions of hydrochloric acid in water, under ambient conditions, over a wide range of concentrations. For acid-to-water mole… Expand

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