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Application of the PPP method to the calculation of ionization potentials and electron affinities of conjugated organic molecules
Author(s) -
Selsby R. G.,
Pennance Philip,
Barnhard K. I.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560370422
Subject(s) - conjugated system , ionization energy , ionization , substituent , electron affinity (data page) , chemistry , molecule , electron , affinities , computational chemistry , atomic physics , chemical physics , ion , physics , organic chemistry , stereochemistry , polymer , quantum mechanics
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.