Journal of Physical Chemistry A, Vol.103, No.19, 3766-3771, 1999
Two valence bond state model for molecular nonlinear optical properties. Comparison with push-pull polyene solution measurements
The (hyper)polarizabilities obtained from the two valence bond state model including nonequilibrium solvation are compared to experiment. Specifically, the values of mu(g)alpha(zz)(0) and mu(g)beta(zzz)(0) in different solvents calculated from the model are compared to experimental measurements for several push-pull polyene molecules in a range of solvents. The model calculations are in qualitative agreement with the experimental results, but quantitatively the results are mixed. Implications for the two valence bond state model are discussed.