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Application of the PPP method to the calculation of ionization potentials and electron affinities of conjugated organic molecules

✍ Scribed by R. G. Selsby; Philip Pennance; K. I. Barnhard

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
384 KB
Volume
37
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 calculation is applied to a large variety of conjugated organic molecules, including heterocyclic systems and π‐electron‐contributing substituent groups.

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