| Abstract: | Conclusions The analysis of EET in the SC-approximation that has been carried out on the example of MSB showed that the use of the FO basis instead of the AO basis gives additional information on the relationship between the energies of transitions of the chromophoric (benzene) molecule and its substituted derivatives.In the FO basis the decomposition of the EET into the fragmental and interfragmental components becomes natural. The value of the fragmental components is determined by the LN of the transition MO in the separate fragments, while that of the one-electronic energies and the coulombic and exchange integrals of the fragment (the chromophore) are approximately transferable parameters.Since the LN are dependent on the degree of mixing of the FO of the fragments the study of the relationship between the transition energies of the SC-transitions in the chromophoric molecule and the fragmental components in the substituted molecule is reduced to the study of formation the LCFO MO. Moreover, the LCFO MO makes it possible to find a relationship between the SC-transitions even when the LCAO MO of the two molecules are not commensurable. This makes it possible to carry out a classification of the SC-transitions in MSB according to the SC-transitions of benzene.We wish to express our gratitude to A. L. Gineitite for useful comments made during the preparation of the article.Institute of Biochemistry, Lithuanian Academy of Sciences. Institute of Theoretical Physics and Astronomy, Lithuanian Academy of Sciences. Translated from Zhurnal Strukturnoi Khimii, Vol. 33, No. 6, pp. 45–56, November–December, 1992. |
