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Ab Initio Studies on Hydrogen Bonded Trimers: (HCN)x (HF)3-x, x=0,1,2,3

  • A. Karpfen
  • I. J. Kurnig
  • S-K. Rhee
  • H. Lischka
Part of the NATO ASI Series book series (NSSB, volume 227)

Abstract

Ground state properties of several conceivable hydrogen bonded trimers composed of HCN and HF molecules have been evaluated at the SCF level. The most stable ones of these trimeric complexes have subsequently been rein­vestigated with electron correlation methods (ACPF). We provide a survey of stabilization energies, dipole moments, selected harmonic vibrational frequencies and corresponding infrared intensities. We also discuss various aspects of the non-additivity of intermolecular interaction taking place in these clusters.

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Copyright information

© Plenum Press, New York 1990

Authors and Affiliations

  • A. Karpfen
    • 1
  • I. J. Kurnig
    • 1
  • S-K. Rhee
    • 1
  • H. Lischka
    • 1
  1. 1.Institut für Theoretische Chemie und StrahlenchemieUniversität WienWienAustria

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