A SELF-CONSISTENT-FIELD STUDY OF THE EXCITED STATE π-ELECTRON CHARGES IN PHENOL

Abstract— –The semiempirical self-consistent-field (SCF) method was used to calculate the net π-electron charges for phenol in the first excited singlet and first excited triplet states. These calculations differ from the usual ground state calculations in that (i) recently available static excited state data were used wherever possible as the empirical basis for evaluating SCF parameters and (ii) the theory of density matrices was used to include the effects of all singly-excited configurations in the configuration interaction contributions to the excited state π-electron charge densities.