Studies of hyperpolarizabilities for para-nitroaniline in the charge-transfer state: Application of a reaction-field response method

A multiconfigurational self-consistent reaction-field linear response metho d was utilized to investigate the hyperpolarizabilities of a solute in an e lectronically excited state. The excited state is the charge-transfer state in para-nitroaniline and the calculated hyperpolarizabilities are about a factor of 10 larger than the ones for the ground state of para-nitroaniline . The hypolarizabilities were calculated as a function of the dielectric co nstant of the outer medium. Significant solvent influence on the hyperpolar izabilities of the excited state is reported. The sign and magnitude of the hyperpolarizability components change dramatically with changes of the sur rounding medium.. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 449 -456, 1999.