Abstract
A configuration interaction singles wavefunction, in conjunction with a self-consistent reaction field and a simple Onsager spherical cavity model, has been used to calculate the solvent induced shifts in Reichardt's dye (RD). The results from this simple method are in good agreement with experiment for aprotic solvents, but large discrepancies exist for protic solvents. This discrepancy can be partially compensated for by including one explicit solvent molecule H-bonded to RD. Geometry optimization of the S1 state in RD predicts a pyramidal sp3 hybridized N atom and an overall structure that differs significantly from that in the S0 state. Analysis of the calculated dipole moments and selected molecular orbitals are in accord with previous analyses of the S0→S1 charge transfer transition in RD. However, the nature of the S0→S2 transition appears to change with solvent dielectric strength (ϵ). At low ϵ this transition seems to have significant charge transfer character that decreases as ϵ increases.
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