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The Dimers (HF)2 and (HCl)2: A Comparison of Ab Initio Potential Energy Surfaces

  • A. Karpfen
  • H. Lischka
  • P. R. Bunker
Part of the NATO ASI Series book series (NSSB, volume 227)

Abstract

A new ab initio potential energy suface of (HC1)2 has been computed including electron correlation (ACPF) and applying large, extended basis sets. We present contour plots for selected regions of the in plane intermolecular part of the energy surface and compare with previous calculations on (HF)2. We show that the global minimum energy path for a geared rotation of two molecules in (HC1)2 differs significantly from that found in (HF)2. Energies and struc-tures of the Cs minimum and of the C2h saddle point of (HC1)2 are discussed. Moreover, vibrational spectra and infrared intensities as obtained within the framework of the double harmonic approximation are reported.

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Copyright information

© Plenum Press, New York 1990

Authors and Affiliations

  • A. Karpfen
    • 1
  • H. Lischka
    • 1
  • P. R. Bunker
    • 2
  1. 1.Institut für Theoretische Chemie und StrahlenchemieUniversität WienWienAustria
  2. 2.Herzberg Institute of AstrophysicsNational Research Council of CanadaOttawaCanada

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