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π-electron calculations of disubstituted halobenzenes by the MIM and PPP methods

✍ Scribed by A. Martin; Á.I. Kiss

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
349 KB
Volume
22
Category
Article
ISSN
0009-2614

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✦ Synopsis

The electronic structures and spectri of homo-and hetero-disubstituted halobenzenes have been calculated by the MIM and PPP methods. The resonance integral of the carbon-halogen bond was varied, the two-centre Coulomb integrals were determined by three different methods from which the Mataga-Nishimoto approximation proved to be the best. The use of a uniform starting parameter set within the MIM and PPP methods has given satisfactory results both for mono-as well as homo-and hetero-disubstituted derivatives.

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Application of the PPP method to the calculation of ionization potentials and electron affinities of conjugated organic molecules
✍ R. G. Selsby; Philip Pennance; K. I. Barnhard 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 384 KB

## Abstract By making the atomic effective charge self‐consistent with the molecular charge density, it is shown that the PPP method can accurately predict the ionization potential and electron affinity computed as an energy difference of separately minimized ground and ionized states. The calculat