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An Ab Initio Study of the Complexes Formed by the Positive Acetylene Ion with the Hydrogen and Nitrogen Molecules and the Argon Atom

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Abstract

The complexes formed by the positive acetylene ion with the hydrogen molecule, the nitrogen molecule, and the argon atom are investigated with ab initio calculations using the 6-311G** and the 6-31+G(2df,2pd) basis sets. MP2/6-311G** energies and optimum geometries are obtained, as well as single-point MP3, MP4, and QCISD(T) energies with the MP2/6-311G** optimized geometries. Single-point calculations are performed with the 6-31+G(2df,2pd) basis set at MP2/6-311G** optimized geometries.

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Authors and Affiliations

  1. Graduate Center and John Jay College, The City University of New York, 445 West 59th Street, New York, New York, 10019

    Anne-Marie Sapse

  2. Rockefeller University, New York, New York, 10021

    Anne-Marie Sapse

  3. John Jay College, The City University of New York, 445 West 59th Street, New York, New York, 10019

    Christine Pinto

  4. York College, The City University of New York, 94-20 Guy R. Brewer Boulevard, Jamaica, New York, 11451

    Duli C. Jain

Authors
  1. Anne-Marie Sapse
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  2. Christine Pinto
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  3. Duli C. Jain
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Sapse, AM., Pinto, C. & Jain, D.C. An Ab Initio Study of the Complexes Formed by the Positive Acetylene Ion with the Hydrogen and Nitrogen Molecules and the Argon Atom. Journal of Cluster Science 11, 381–389 (2000). https://doi.org/10.1023/A:1009053924254

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  • DOI: https://doi.org/10.1023/A:1009053924254

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