Numerical Simulation of Chemical Equilibria and Photostationary States Using Spectrophotometric and Spectrofluorometric Data

A mathematical model describing series of experimental absorption and fluorescence spectra of multicomponent systems via equilibrium and photostationary concentrations of components of the systems was constructed. With photostationary concentrations, it is possible to take into account changes in the fluorescence spectra resulting from photochemical reactions. Ther unknown equilibrium and kinetic parameters of the model and also the spectra of pure components are found from experimental data by the nonlinear least-squares method. A software for the model was developed, and its applicability to the determination of the composition of multicomponent systems, resolution of the spectra of pure components, and determination of equilibrium and kinetic constants was demonstrated.__________Translated from Zhurnal Obshchei Khimii, Vol. 75, No. 3, 2005, pp. 386–394.Original Russian Text Copyright © 2005 by Rusalov.