Electronic spectra in polar fluids: Reference hypernetted chain theory

Publisher Website
Google Scholar
Abstract
We treat the statically broadened absorption spectrum of a polar chromophore, whose dipole moment is assumed to change upon electronic excitation, at infinite dilution in a polar solvent. Calculations based on the reference hypernetted chain (RHNC) equation are compared to results from the mean spherical approximation (MSA) and to Monte Carlo simulations. The RHNC calculations are in quantitative agreement with simulation results for a strongly coupled solute–solvent system.