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

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Book cover Dynamics of Polyatomic Van der Waals Complexes

Part of the book series: NATO ASI 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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Author information

Authors and Affiliations

  1. Institut für Theoretische Chemie und Strahlenchemie, Universität Wien, A-1090, Wien, Währingerstraße 17, Austria

    A. Karpfen & H. Lischka

  2. Herzberg Institute of Astrophysics, National Research Council of Canada, Ottawa, Ontario, K1A 0R6, Canada

    P. R. Bunker

Authors
  1. A. Karpfen
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  2. H. Lischka
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  3. P. R. Bunker
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Editor information

Editors and Affiliations

  1. CNRS, Université de Paris-Sud, Orsay, France

    Nadine Halberstadt

  2. University of Pittsburgh, Pittsburgh, Pennsylvania, USA

    Kenneth C. Janda

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© 1990 Plenum Press, New York

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Karpfen, A., Lischka, H., Bunker, P.R. (1990). The Dimers (HF)2 and (HCl)2: A Comparison of Ab Initio Potential Energy Surfaces. In: Halberstadt, N., Janda, K.C. (eds) Dynamics of Polyatomic Van der Waals Complexes. NATO ASI Series, vol 227. Springer, New York, NY. https://doi.org/10.1007/978-1-4684-8009-2_32

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  • DOI: https://doi.org/10.1007/978-1-4684-8009-2_32

  • Publisher Name: Springer, New York, NY

  • Print ISBN: 978-1-4684-8011-5

  • Online ISBN: 978-1-4684-8009-2

  • eBook Packages: Springer Book Archive

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