Modified Pariser-Parr-Pople formulation

A MODIFIED PARISER-PARR-POPLE FORMULATION FOR THE STUDY OF LOW LYING EXCITATION ENERGIES OF POLYENES... [Pg.297]

A modified Pariser-Parr-Pople formulation is described as a simpler approach to the study of polyene low lying excitation energies. The result of its application to polyenes of up to 20 carbon atoms is presented and compared with previous result obtained with double excitation configuration interaction. It is found that the proper ordering of the 2 Ag and i Bu excitation energies as well as other important characteristics revealed in previous studies are reproduced in this calculation. [Pg.297]

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