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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| Authors: | Anne-Marie Sapse Christine Pinto Duli C. Jain |
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| Affiliation: | (1) Graduate Center and John Jay College, The City University of New York, 445 West 59th Street, New York, New York, 10019;(2) Rockefeller University, New York, New York, 10021;(3) John Jay College, The City University of New York, 445 West 59th Street, New York, New York, 10019;(4) York College, The City University of New York, 94-20 Guy R. Brewer Boulevard, Jamaica, New York, 11451 |
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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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| Keywords: | acetylene ion complex hydrogen nitrogen argon |
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