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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 61 (1982), S. 559-579 
    ISSN: 1432-2234
    Keywords: Assignment of electronic transitions ; Excited state geometry optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Adiabatic excitation energies, excited state geometries, excited state charges, bond orders and dipole moments have been obtained for HCN, CO2,H2CO, HFCO, F2CO, ethylene, trans-butadiene, furan, pyrrole and uracil using the SINDO1 semi-empirical method with configuration interaction. Our results generally agree with those ofab initio calculations and experiment satisfactorily. Geometry optimization is found to mix configurations differing in their allowedness in vertical excitation from the ground state, which in turn helps in the assignment of spectral transitions. TheV excited singlet state of trans-butadiene and various excited states of furan, pyrrole and uracil have been found to be appreciably non-planar. The single and double CC bonds are found to exchange positions due to the lowest triplet and singlet transitions of furan and pyrrole. The first triplet and first singlet transitions of uracil have been found to be of π-π* and π-σ* types respectively in agreement with recent experimental findings.
    Type of Medium: Electronic Resource
    Signatur Availability
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 61 (1982), S. 559-579 
    ISSN: 1432-2234
    Keywords: Assignment of electronic transitions ; Excited state geometry optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Adiabatic excitation energies, excited state geometries, excited state charges, bond orders and dipole moments have been obtained for HCN, CO2,H2CO, HFCO, F2CO, ethylene, trans-butadiene, furan, pyrrole and uracil using the SINDO1 semi-empirical method with configuration interaction. Our results generally agree with those ofab initio calculations and experiment satisfactorily. Geometry optimization is found to mix configurations differing in their allowedness in vertical excitation from the ground state, which in turn helps in the assignment of spectral transitions. TheV excited singlet state of trans-butadiene and various excited states of furan, pyrrole and uracil have been found to be appreciably non-planar. The single and double CC bonds are found to exchange positions due to the lowest triplet and singlet transitions of furan and pyrrole. The first triplet and first singlet transitions of uracil have been found to be of π-π* and π-σ* types respectively in agreement with recent experimental findings.
    Type of Medium: Electronic Resource
    Signatur Availability
    BibTip Others were also interested in ...
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