By means of an iterative least-squares procedure semiempirical heteroparameters for Coulomb and resonance integrals, which are used in the Hückel-(HMO-) approximation, are obtained from the UV-spectra of 88 monocyclic aromatic compounds with altogether 146 electronic bands. The correlation of calculated with experimental absorption frequencies is achieved by using the oscillator strengths, which are on the one hand calculated with starting parameters according to the HMO-procedure and on the other hand taken from the UV-spectra. The resulting parameters of Coulomb integrals fit well in a linear relationship with valence state ionization energies.
|Translated title of the contribution||An HMO-parameter set estimated from UV-spectra by means of an iterative least-squares procedure|
|Number of pages||12|
|Journal||Monatshefte für Chemie|
|State||Published - May 1969|