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Scientific article
English

Structure and energetics of hydrogen clusters : structure of H1+1 and H1+3 : vibrational frequencies and infrared intensities of the H2+n+1 clusters (n=2-6)

Published inThe Journal of chemical physics, vol. 96, no. 2, p. 1325-1332
Publication date1992
Abstract

Ab initio self-consistent-field (SCF) Hartree–Fock and configuration interaction (CI) calculations have been carried out for H + 2n + 1 (n=1–6) clusters using a triple-zeta plus polarization basis set. Fully optimized structures and energies of H + 11 and H + 13 are presented. These structures can be thought as the addition of H2 molecules to a deformed H + 9. Dissociation energies as a function of cluster size follow the pattern established experimentally by Hiraoka and Mori. Nevertheless, our energy results on the biggest clusters suffer from the lack of size consistency of CI with single and double substitutions (CISD) calculations. Analytic gradient techniques have been used to locate stationary point geometries and to predict harmonic vibrational frequencies and infrared intensities at the two levels of theory SCF (n=1–6) and CISD (n=1–4) both with triple-zeta polarization basis sets. Of special interest are the new vibrational modes of H + 11 and H + 13, which have no counterpart in the H + 9 cluster. Our predicted frequencies compare fairly well with the experimental results of Okumura, Yeh, and Lee.

Keywords
  • Hydrogen
  • Atomic clusters
  • Scf calculations
  • Hartree−
  • Fock method
  • Ab initio calculations
  • Configuration interaction
  • Optimization
  • Molecular structure
  • Dissociation energy
  • Size effect
  • Harmonics
  • Vibrational states
  • Infrared spectra
Research group
Citation (ISO format)
FARIZON, Michel, CHERMETTE, Henry, FARIZON-MAZUY, Bernadette. Structure and energetics of hydrogen clusters : structure of H1+1 and H1+3 : vibrational frequencies and infrared intensities of the H2+n+1 clusters (n=2-6). In: The Journal of chemical physics, 1992, vol. 96, n° 2, p. 1325–1332. doi: 10.1063/1.462168
Identifiers
ISSN of the journal0021-9606
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