Journal of Chemical Physics, Vol.107, No.21, 9063-9066, 1997
Hyperpolarizability depolarization ratios of nitroanilines
The depolarization ratios for the first hyperpolarizabilities of para-, meta-, and ortho-nitroanilines have been calculated in gas and solution phases. The results resolve ambiguities in the interpretation of experimental results for these quantities, and pinpoint the actual problems in previous simulations, It is argued that extraction of individual components of beta of low symmetry molecules from experimental depolarization measurements alone is difficult, and that the support from simulations to extract the proper information is indispensable in most cases. (C) 1997 American Institute of Physics.