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Parameters in the Pariser‐Parr‐Pople SCF MO Treatment
Author(s) -
Lin ChiHsiung,
Su Lily L.,
Wen ChungMing
Publication year - 1971
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.197100020
Subject(s) - chemistry , polarizability , valence electron , atomic physics , ionization , computation , valence (chemistry) , electron , computational chemistry , quantum mechanics , molecule , ion , physics , organic chemistry , algorithm , computer science
The variation of appointed parameter values in the Pariser‐Parr‐Pople SCF MO treatment is studied rigorously using aniline and 7‐pyrone as model systems. Their effect on computation results is never ignorable. The most dominant factor is the core charge distribution, which is required to be accurate to 0.01 electron unit if truly reasenable result is to be expected. The propriety of appointing one‐electron resonance integrals as empirical parameters in studying electronic transition energies is verified. Relative polarization Q of parameters and relative polarizability κ of interested physical observables are defined and are utilized in the comparative study on the effects of the variation of parameters in the treatment. A conclusion obtained is that it is possible to change energy factors of the system while keeping its structural factors unchanged' through the simultaneous variation of the valence‐state ionization potential and the one‐center repulsion integral of any atom in the system.