Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Factorization of interaction graphs with n-fold symmetry: Some applications in PPP calculation and molecular vibrational analysis (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 825-832 
    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 G and F matrices in the molecular vibration problem, the secular matrix in Hückel calculation including some nonneighbor interactions, and the Fock matrices at any stage of iteration in the Pariser-Parr-Pople (PPP) calculations on cis- and trans-butadiene, benzene, and s-triaminobenzene systems have been shown to be factorizable by representing them graphically and then applying the generalized technique of splitting of graphs with n-fold symmetry. © 1996 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Lucas sequences and Fibonacci triads of graphs in PMO calculation on the charge-transfer bands of a series of EDA complexes: Correlation with experimental and AM1 results (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 817-825 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The use of Lucas sequences and Fibonacci triads of graphs in a complete PMO calculation on a series of phenols is shown. The results were correlated with charge-transfer absorption maxima of a series of molecular EDA complexes of p-chloranil with these phenols as donors. The correlation brings out the PMO parameters in a straightforward way. The graph theoretical results are also shown to correlate well with the donor ionization potentials calculated by the AM1 method, and this correlation yields a value of the sp2-C Coulomb integral, α, which agrees well with the one obtained from photoelectron spectroscopic results. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 817-825, 1997
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...