ABSTRACT
A direct minimization method previously presented by the authors is applied here to biconfigurational wave functions. A very moderate increasing in the time by iteration with respect to the one-determinant calculation and good convergence properties have been found. So qualitatively correct studies on singlet systems with strong biradical character can be performed with a cost similar to that required by Hartree-Fock calculations.
ABSTRACT
The UV and visible spectra of radical cations of several phenothiazine derivatives were studied using different solvents. The establishment of a relationship between these bands and the R2 and R10 substituents was attempted. The influence of the disolvents on the bands also was studied. The characteristic charge transfer band was observed in the solid state using diffuse reflectance spectroscopy. The R2 substituent did not appear to influence the band, while the R10 substituent influenced the band considerably, probably due to steric effects.
