Some remarks on the Pariser-Parr-Pople method View Full Text


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Article Info

DATE

1964-01

AUTHORS

Kimio Ohno

ABSTRACT

Basic assumptions which characterize the Pariser-Parr-Pople method of computing molecular electronic wave functions are critically examined. By restricted variational calculation of the valence state of carbon and nitrogen atoms and ions, it is demonstrated that the usual methods of evaluation of one-centre Coulomb integrals and atomic core energies are rather good. A semi-theoretical means of estimating the core resonance integral is proposed and shown to give fair agreement with the empirical values for C-C, O-O, C-N, and C-O bonds. More... »

PAGES

219-227

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf00528281

DOI

http://dx.doi.org/10.1007/bf00528281

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1022381063


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