Ein nach der iterativen Methode der kleinsten Quadrate aus UV-Spektren abgeschätzter HMO-Parametersatz für die Heteroatome

Translated title of the contribution: An HMO-parameter set estimated from UV-spectra by means of an iterative least-squares procedure

G. Derflinger, H. Lischka

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

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 contributionAn HMO-parameter set estimated from UV-spectra by means of an iterative least-squares procedure
Original languageGerman
Pages (from-to)1003-1014
Number of pages12
JournalMonatshefte für Chemie
Volume100
Issue number3
DOIs
StatePublished - May 1969

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