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  • Atomic, Molecular and Optical Physics  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Activation hardness and cycloadditions of even linear polyenes (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 99-103 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Modes of thermal and photochemical cycloaddition of even linear polyenes are examined using the simple concept of activation hardness. The results are in agreement with the well-known Woodward-Hoffman rules. [R.B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry (Academic Press, New York, 1989)]. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510205
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The floating spherical gaussian orbital model and shape of B2H5 ion (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 435-440 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The FSGO model has been used to make ab initio calculations of the geometry of B2H5+ ion. The results indicate that the acetylenic structure has the lowest energy (-43.881 a.u.) and the planar structure has the highest energy (-43.838 a.u.). The energy of the non-symmetric structure is only slightly higher (-43.879 a.u.) than that of the acetylenic one. Results of CNDO/2 calculations reported here also predict the acetylenic structure to be the most stable one.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110307
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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