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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio and model hypersurfaces for ground and excited state radical reactions (1983)
    Springer
    Theoretical chemistry accounts 63 (1983), S. 401-419 
    Details
    ISSN: 1432-2234
    Keywords: Graphical representation of potential hypersurfaces ; MO and HL models ; Radical reactions ; Three-centre three-electron system ; VB calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A graphical representation of the potential energy hypersurfaces of the three-centre three-electron problem is proposed which is sufficient to fully describe the system. This method is used to visualize the hypersurfaces of the ground and the first excited doublet state of H3, obtained from VBCI calculations as well as from a judiciously parametrized HMO model and a semiempirical HL model. On the basis of these results three prototype radical reactions are discussed and the performance of the semiempirical models is assessed by comparison with theab initio results, in order to see which features of the models are essential for a correct description of radical reactions. The importance of overlap within the MO approach and of electron interaction within the semiempirical HL method is thus revealed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553614
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio and model hypersurfaces for ground and excited state radical reactions (1983)
    Springer
    Theoretical chemistry accounts 63 (1983), S. 401-419 
    Details
    ISSN: 1432-2234
    Keywords: Graphical representation of potential hypersurfaces ; MO and HL models ; Radical reactions ; Three-centre three-electron system ; VB calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A graphical representation of the potential energy hypersurfaces of the three-centre three-electron problem is proposed which is sufficient to fully describe the system. This method is used to visualize the hypersurfaces of the ground and the first excited doublet state of H3, obtained from VBCI calculations as well as from a judiciously parametrized HMO model and a semiempirical HL model. On the basis of these results three prototype radical reactions are discussed and the performance of the semiempirical models is assessed by comparison with theab initio results, in order to see which features of the models are essential for a correct description of radical reactions. The importance of overlap within the MO approach and of electron interaction within the semiempirical HL method is thus revealed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02399169
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Polarity of Covalent Bonds (1970)
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 9 (1970), S. 500-512 
    Details
    ISSN: 0570-0833
    Keywords: Polarity ; Bond theory ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The concept of “partial ionic character” has proved exceedingly valuable and fruitful as a qualitative description of the electronic structure of molecules; however, the theoretical ideas underlying the empirical relations for the determination of the ionic character of a bond do not bear critical examination. Even Mulliken's population analysis fails in many cases as a means of interpreting quantum-chemical calculations. On the other hand, a graphical representation of the spatial charge density distribution allows an intuitive interpretation even of complicated calculations, and (possibly in combination with an analysis of the forces acting on the atomic nuclei) yields very much farther-reaching information on the polarity of a bond than can be expressed by the values of some parameters on the basis of excessively simplified models.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/anie.197005001
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    Paper (German National Licenses)
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