Molecular orbital-configuration interaction MO-CI

When parameters of the Pariser-Parr-Pople configuration interaction molecular orbital (PPP-CI MO) method were modified so as to reproduce the Aol)s values for l,3-di(5-aryl-l,3,4-oxadiazol-2-yl)benzenes 16 and 17, the calculated HOMO and LUMO energy levels corresponded with the experimental ionization potential and electron affinity values. The relationships between the electrical properties and molecular structures for the dyes were investigated. The absorption maximum wavelengths for amorphous films were found to be nearly equal to those for solution samples <1997PCA2350>. [Pg.399]

The CD and UV spectra of the compound with a twisted n-electron system can be calculated by the jc-electron Self-Consistent-Field Configuration-Interaction Dipole-Velocity Molecular Orbital method (the Tc-electron SCF-CI-DV MO me-thod).8-10 In the dipole velocity method, the rotational strength I ba and dipole strength Dba which govern the sign and intensity of a CD Cotton effect and the intensity of a UV absorption band, respectively are formulated as follows ... [Pg.39]

Abbreviations (0-0) - transition between zero-point vibrational levels of two electronic states (= electronic origin) HOMO -highest occupied molecular orbital LUMO - lowest unoccupied molecular orbital PPP-CI - PPP-MO Theory which includes configuration interaction PPP-MO- Pariser Parr Pople Molecular Orbital Theory So, S, Sj - ground (S ) and excited (S, Sj) electronic singlet states T, Tj - excited electronic triplet states ... [Pg.138]