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  • 2000-2004  (2)
  • 1
    Electronic Resource
    Electronic Resource
    An Ab Initio Study of the Complexes Formed by the Positive Acetylene Ion with the Hydrogen and Nitrogen Molecules and the Argon Atom (2000)
    Springer
    Journal of cluster science 11 (2000), S. 381-389 
    Details
    ISSN: 1572-8862
    Keywords: acetylene ion ; complex ; hydrogen ; nitrogen ; argon
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009053924254
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    An Ab Initio Study of C2H2.H2, C2H2.N2, and C2H2.Ar Complexes (2000)
    Springer
    Journal of cluster science 11 (2000), S. 327-332 
    Details
    ISSN: 1572-8862
    Keywords: acetylene complexes ; ab initio calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009093605599
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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