Chemical Physics Letters, Vol.584, 103-107, 2013
Theoretical study on the ionization of aniline in aqueous solutions
The ionization and excitation processes of aniline in aqueous solutions are investigated by the method of RISM-SCF-SEDD (reference interaction site model self-consistent field with the spatial electron density distribution). Four different models are employed to characterize the response of the solvation upon the ionization and excitation. A simple treatment for estimation of the spectral width is also proposed. (C) 2013 Elsevier B. V. All rights reserved.