Journal of Chemical Physics, Vol.104, No.2, 629-635, 1996
Theory of Hyperfine Coupling-Constants of Solvated Molecules - Applications Involving Methyl and Clo2 Radicals in Different Solvents
A multiconfiguration self-consistent reaction field method is presented for calculating isotropic hyperfine coupling constants of solvated molecules. The solvent model is based on generalizations of Kirkwood’s model for describing solvation effects. Isotropic hyperfine coupling constants are calculated for the methyl and ClO2 radicals in different solvents.
Keywords:ENERGY DERIVATIVES;FIELD CALCULATIONS