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

Abstract

A multiconfigurational self‐consistent reaction‐field linear response method was utilized to investigate the hyperpolarizabilities of a solute in an electronically 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 constant of the outer medium. Significant solvent influence on the hyperpolarizabilities of the excited state is reported. The sign and magnitude of the hyperpolarizability components change dramatically with changes of the surrounding medium. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 449–456, 1999

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