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HF in clusters of molecular hydrogen: II. Quantum solvation by H2 isotopomers, cluster rigidity, and comparison with CO-doped parahydrogen clusters

J. Chem. Phys. 125, 164313 (2006); doi:10.1063/1.2363989

Published 25 October 2006

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Francesco Sebastianelli, Yael S. Elmatad, Hao Jiang, and Zlatko Bacic
Department of Chemistry, New York University, New York, New York 10003
We present a comprehensive theoretical study of the quantum solvation of the HF molecule by small clusters of the H2 isotopomers, p-H2, HD, and o-D2, with up to 13 hydrogen solvent molecules. This complements our earlier work on the HF-doped parahydrogen clusters [H. Jiang and Z. Bacic, J. Chem. Phys. 122, 244306 (2005)]. The ground-state properties of the clusters are calculated exactly using the diffusion Monte Carlo method. Detailed information is obtained regarding the size and isotopomer dependences of the energetics, vibrationally averaged structures, and their rigidity. The rigidity of these clusters is investigated further by analyzing the distributions of their principal moments of inertia from the diffusion Monte Carlo simulations. The clusters are found to be rather rigid, especially when compared with the pure parahydrogen clusters of the same size. Extensive comparison is made with the quantum Monte Carlo results for the CO-doped parahydrogen clusters and significant differences are observed in the size evolution of certain properties, notably the chemical potential. ©2006 American Institute of Physics
History: Received 30 August 2006; accepted 22 September 2006; published 25 October 2006
Permalink: http://link.aip.org/link/?JCPSA6/125/164313/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Jn
    Reactivity of atomic and molecular clusters
  • 82.20.Db
    Transition state theory and statistical theories of rate constants (chemical kinetics)
  • 82.20.Tr
    Isotope effects in chemical kinetics including muonium
  • 82.20.Xr
    Quantum effects in rate constants (chemical kinetics) including tunneling, resonances, etc
  • 82.30.Nr
    Association, addition, insertion, cluster formation (chemical reactions)
  • YEAR: 2006

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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