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  • 1
    Electronic Resource
    Electronic Resource
    On the definition of valence of functional groups in molecules (1996)
    Springer
    Theoretical chemistry accounts 93 (1996), S. 165-176 
    Details
    ISSN: 1432-2234
    Keywords: Group valence ; Functional groups ; Multicenter bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The quantum chemical definition of valence as a property of an atom in a molecule was generalized to functional groups in molecules. The new definition was applied to a series of functional groups in simple organic molecules. The results were found to be in agreement with expectation on the basis of classical valence rules. CH2, N2 and CO group valences in selected organic molecules are compared. Group valences for systems violating the classical valence rules are also briefly discussed with an emphasis on the role of multicenter bonding in the phenomenon of hyper- and subvalence. Finally, Si2 groups serve to probe the bulk character of small and medium silicon clusters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113350
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  • 2
    Electronic Resource
    Electronic Resource
    Quantum chemistry, Sobolev spaces and SCF (2000)
    Springer
    Journal of mathematical chemistry 28 (2000), S. 59-70 
    Details
    ISSN: 1572-8897
    Keywords: quantum chemistry ; Sobolev spaces ; Schrödinger equation ; extended wavefunctions ; kinetic energy ; Sobolev transformation ; SCF theory ; generalised secular equations ; LCAO-MO theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract Extended wavefunctions, including the wavefunction gradient, and the norm induced Sobolev spaces are presented as a mathematical structure well adapted to the approximate quantum-chemical formalism, customarily used to handle the Schrödinger equation. A useful application, related to the solution of SCF Euler equations in matrix form, is also analysed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1018892326762
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