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Issue 31, 2011
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Structure and properties of the (HCl)2H2O cluster observed by chirped-pulse Fourier transform microwave spectroscopy

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Abstract

The rotational spectrum of the cyclic (HCl)2H2O cluster has been identified for the first time in the chirped pulse, Fourier transform microwave spectrum of a supersonically expanded HCl/H2O/Ar mixture. The spectrum was measured at frequencies 6–18.5 GHz, and transitions in two inversion-tunneling states, at close to 1 : 3 relative intensity, have been assigned for the parent species. The two single 37Cl isotopic species, and the double 37Cl species have been assigned in the natural abundance sample, and the 18O and HDO species of the cluster were identified in isotopically enriched samples. The rich nuclear quadrupole hyperfine structure due to the presence of two chlorine nuclei has been satisfactorily fitted and provided useful information on the nonlinearity of intermolecular bonds in the cluster. The rs heavy atom geometry of the cluster was determined and the strongest bond in the intermolecular cycle r(O⋯HCl)=3.126(3) Å, is found to be intermediate in length between the values in H2O⋯HCl and (H2O)2HCl. The fitted spectroscopic constants and derived molecular properties are compared with ab initio predictions, and a discussion of complexation effects in these three clusters is made.

Graphical abstract: Structure and properties of the (HCl)2H2O cluster observed by chirped-pulse Fourier transform microwave spectroscopy

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Publication details

The article was received on 21 Mar 2011, accepted on 31 May 2011 and first published on 08 Jul 2011


Article type: Paper
DOI: 10.1039/C1CP20841A
Citation: Phys. Chem. Chem. Phys., 2011,13, 13912-13919
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    Structure and properties of the (HCl)2H2O cluster observed by chirped-pulse Fourier transform microwave spectroscopy

    Z. Kisiel, A. Lesarri, J. L. Neill, M. T. Muckle and B. H. Pate, Phys. Chem. Chem. Phys., 2011, 13, 13912
    DOI: 10.1039/C1CP20841A

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