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Ionization potentials and electron affinities of conjugated hydrocarbon molecules and radicals

✍ Scribed by Hush, N. S.; Pople, J. A.

Book ID
115500526
Publisher
Royal Society of Chemistry
Year
1955
Weight
460 KB
Volume
51
Category
Article
ISSN
0014-7672

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Application of the PPP method to the cal
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 πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 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