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  • 1
    Electronic Resource
    Electronic Resource
    Concept of bond in the MO method HAM (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1203-1206 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190633
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure of TCNQ, studied with HAM/3 (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 331-347 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic structure of tetracyanoquinodimethane (TCNQ) is calculated using the new semiempirical method HAM/3. The calculated photoelectron spectrum is in reasonable agreement with the measured spectrum. The excitation energies are obtained directly in HAM as the differences of the energies of the unoccupied and the occupied orbitals. The calculated UV spectrum is in good agreement with the measurements. The weak band at 5.3 eV, which earlier had been assumed to correspond to a forbidden transition, is allowed according to HAM. The electron affinity is also in reasonable agreement with the measured value. An explanation has been given for the experimental observation of several resonance states (negative electron affinities). p-Quinodimethane has also been studied.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130307
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  • 3
    Electronic Resource
    Electronic Resource
    Interpretation of electron spectra. III. Spectra of formamide, studied with HAM/3 (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 737-740 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The molecular spectra of formamide (HCONH2) are interpreted by the use of the new semiempirical method HAM/3. Very good agreement with experiments can be obtained for the calculation of all valence ionization energies as well as for the (negative) electron affinity. In addition, the calculated excitation energies allow an unambiguous interpretation of the UV spectrum, for which previously different ordering of the triplet 3ππ* and 3nπ* transitions have been suggested.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140605
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