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  • Chromophores  (1)
  • Hydrogen molecule clusters, correlation energy of ∼  (1)
  • Key words: Open–shell MO methods – Electronic spectra of radicals  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 53 (1979), S. 1-7 
    ISSN: 1432-2234
    Keywords: Hydrogen molecule clusters, correlation energy of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Stabilization energy of the (H2) n clusters (n = 2–8) was calculated as a sum of the SCF interaction energy and the semiempirical interaction correlation energy estimated according to Sinanoğlu and Pamuk. Optimum successive attachment of hydrogen molecules leads to the formation of a gas-phase “solvation” shell consisting of seven hydrogen molecules. Basis set effect has been found to be important with all clusters under study. The non-additivity effect was investigated with the (H2)4 cluster. Vertical ionization potentials of the clusters considered are predicted to be 0.4–0.6 eV lower than the ionization potential of the parent H2 molecule.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 103 (2000), S. 315-316 
    ISSN: 1432-2234
    Keywords: Key words: Open–shell MO methods – Electronic spectra of radicals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract.  The development of open-shell molecular orbital theory provided a tool for understanding the observed electronic spectra of radicals and radical ions. This then permitted chemists to understand the origin of the color of many radical ions and to explain in detail the photochemistry and reactivity of radicals and radical ions.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 28 (1989), S. 677-694 
    ISSN: 0570-0833
    Keywords: Color ; Conjugation ; Dyes/Pigments ; Chromophores ; Theoretical chemistry ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Until now the study of organic compounds in which the π-electron system is excited by absorbed light has been mainly concentrated on the ultraviolet and visible regions of the electromagnetic spectrum. Various new applications, such as the use of conjugated organic compounds as dye lasers or as materitals for storing information with the help of diode lasers, led to the synthesis of new compounds which absorb light in the near in infrared (NIR). It is possible to use structure-color relationships to predict the properties of such new compounds when they belong to dyestuff classes which have already been studied in detail; in this case the approach involves decreasing the energy difference between the ground state and the first excited state. A less conventional starting point is provided by molecular structures in which from the outset there is only a very small energy difference between the lowest-energy electronic states; such diradicaloid molecules occupy a special position among the various types of organic compounds. It is possible by means of suitable structural modification to stabilize such molecules in a singlet from which absorbs light at very long wavelengths (i.e. at small wave numbers).
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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