Self-consistent perturbation theory for conjugated molecules

1966 ◽  
Vol 6 (4) ◽  
pp. 333-340 ◽  
Author(s):  
A. T. Amos
Keyword(s):  
Perturbation Theory ◽  
Conjugated Molecules ◽  
Self Consistent

Molecular orbital perturbation theory II. Charge displacement and stabilization in conjugated molecules

1955 ◽  
Vol 233 (1193) ◽  
pp. 241-247 ◽  
Keyword(s):  
Perturbation Theory ◽  
Charge Distribution ◽  
Lone Pair ◽  
Electron Interaction ◽  
Electron Model ◽  
Conjugated Molecules ◽  
Orbital Perturbation ◽  
Self Consistent ◽  
Charge Displacement ◽  
Lone Pair Electrons

The general perturbation method outlined in part I is used to study energy and charge distribution changes caused by inductive and electromeric-type perturbations in conjugated molecules. Self-consistent orbitals for the unperturbed systems are found by approximating electron interaction integrals and are used as a basis for the perturbed systems. It is found that the change of charge distribution caused by an inductive substituent in benzene is similar to that predicted by the independent-electron model. Second-order perturbation theory is used to discuss electromeric displacements in which lone pair electrons take part in conjugation.

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