Original scientific paper

Evaluation of Electronic Spectra of Unsaturated Organic Compounds Using the Pariser-Parr-Pople Method with Adaptation of Parameters

Alexei N. Pankratov ; Department of Chemistry, N. G. Chernyshevskii Saratov State University, 83 Astrakhanskaya Street, Saratov 410071, Russia
Sergei L. Shmakov ; Department of Chemistry, N. G. Chernyshevskii Saratov State University, 83 Astrakhanskaya Street, Saratov 410071, Russia
Andrew E. Shchavlev ; Department of Chemistry, N. G. Chernyshevskii Saratov State University, 83 Astrakhanskaya Street, Saratov 410071, Russia

Abstract

The possibility of quantitative predictions of absorption maxima in electronic spectra of unsaturated organic compounds by means of the Pariser-Parr-Pople method with adaptation of parameters is examined. A schematic classification of quantum chemical methods is proposed which is based on the idea of extrapolation from elementary particles (physical constants) to the molecule, from atoms to the molecule and, finally, from fragments to the molecule.

Keywords

Hrčak ID:

136753

URI

https://hrcak.srce.hr/136753

Publication date:

1.5.1995.

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