An Ab Initio Study of C2H2.H2, C2H2.N2, and C2H2.Ar Complexes |
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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: | Ab initio calculations at the post Hartree–Fock level were performed on complexes of acetylene with hydrogen, nitrogen, and argon. Total energies, optimum geometries, and binding energies were calculated, using the 6-311G** and the 6-31+G(2df,2pd) basis sets. Calculations showed the complexes to be more stable than the separate entities, with the exception of the acetylene–hydrogen complex. |
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| Keywords: | acetylene complexes ab initio calculations |
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