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The structure and the thermochemical properties of the H<sub>3</sub><sup> + </sup>(H2)n clusters (n = 8–12)

J. Chem. Phys. 114, 7066 (2001); doi:10.1063/1.1360198

Issue Date: 22 April 2001

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M. Barbatti and Ginette Jalbert
Instituto de Física, Universidade Federal do Rio de Janeiro, CP 68528, Rio de Janeiro, 21945-970, RJ, Brazil

M. A. C. Nascimento
Instituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, 21945-970, RJ, Brazil
Ab initio calculations were performed for the H<sub>3</sub><sup> + </sup>(H2)n clusters (n = 8–12), including complete optimization of several isomers of the n = 10 cluster. Binding energies, enthalpies, and ionization potentials are calculated. Well defined patterns of chromism are predicted for the H2 collective vibrations and for the H<sub>3</sub><sup>+</sup> breathing vibrations. The calculations for the n>10 clusters allow us to understand their shell structure in terms of concentric spheres of H2 molecules. The first and second shells have occupation numbers equal to 3 and 6, respectively, while for the third shell, this number is within the range 12–15. ©2001 American Institute of Physics.
History: Received 20 November 2000; accepted 9 February 2001
Permalink: http://link.aip.org/link/?JCPSA6/114/7066/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Mr
    Exotic atoms and molecules; macromolecules; clusters Atomic and molecular clusters Spectroscopy and geometrical structure of clusters
  • 31.15.Ar
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 33.15.Ry
    Molecular properties and interactions with photons Properties of molecules Ionization potentials, electron affinities, molecular core binding energy
  • YEAR: 2001

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