Excited state intramolecular charge transfer rates of p-dimethylaminobenzonitrile (DMABN) in solution: A two-dimensional dynamics perspective

The two-dimensional formulation, in the twist angle and a solvent coordinate, of the photoreaction dynamics of p-dimethylaminobenzonitrile (DMABN) in solution of Fonseca et al. (J. Mol. Liq., 60 (1994) 161) is implemented with the aid of recently available vacuum quantum chemistry calculations and is extended to include direct dissipative frictional effects on each coordinate. Good agreement is found with recent experimental rate measurements for DMABN in acetonitrile, methanol and ethanol solvents. (C) 1997 Elsevier Science S.A.