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Effect of chemical substitution on the ionization potentials and electron affinity of systems with conjugated bonds

✍ Scribed by Yu. B. Vysotskii

Book ID
112358463
Publisher
Springer
Year
1982
Tongue
English
Weight
766 KB
Volume
17
Category
Article
ISSN
0040-5760

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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