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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical Study on the Second Hyperpolarizabilities for Small Radical Systems (1999)
    Springer
    Optical review 6 (1999), S. 237-241 
    Details
    ISSN: 1349-9432
    Keywords: third-order nonlinear optical response ; second hyperpolarizability ; open-shell systems ; iso-electronic systems ; charged radical
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We study the second hyperpolarizabilities (ɣ) for anion, neutral and cation radicals and find that magnitudes of ɣ (| ɣ |) of the radicals are sensitively influenced by features of each charged state. It is also found that electron-correlation dependence of ɣ could be related to the resonance structure contributing to the ground state of the molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s10043-999-0237-7
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Distribution of odd electrons in ground-state molecules (1978)
    Springer
    Theoretical chemistry accounts 48 (1978), S. 175-183 
    Details
    ISSN: 1432-2234
    Keywords: Electron pair splitting ; Odd electrons, distribution of ; Triatomic species ; Diradical character
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A density function D(r) = 2γ(r, r) − tSγ(r, r′)γ(r′, r) dr′, where γ(r, r′) is a spinless first-order density matrix, has been proposed as fundamental formula representing the spatial distribution of odd electrons in molecules. The bonding properties of π electrons in some representative triatomic species have been examined in the light of D(r). The density function can also be used successfully to assess the diradical character of unstable singlet ground-state molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549017
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    Paper (German National Licenses)
    Fulltext
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