Microsolvation effects on the pi greca*-pi greca electronic transitions in simple aromatic chromophores: the role of the Slater-type Gaussian orbitals in the complete active space self-consistent field approach.

One of the most studied feature of arom. mol. clusters in the gas phase is the shift of the .pi.* .pi. electronic transitions between the bare arom. chromophore and its clusters. In the present ab initio complete active space SCF study the coupling of the basis set superposition error and counterpoise procedure and a combination of Pople- and Slater-type Gaussian basis sets has been proven to reproduce quant. the gas-phase exptl. shifts. The quantal results are here analyzed with respect to the electrostatic and polarization forces and electron d. differences, and connected with the sign of the shifts of the electronic transitions.