The influence of the solute/solvent interactions on the first-order hyperpolarizability in urea molecule. A quantum chemical study

The results of quantum chemical computations of first-order hyperpolarizability (β) of urea molecule in the gas phase and in polar solvents are presented. The environmental effects were included via the quantum-mechanical Langevin dipoles/Monte Carlo (QM/LD/MC) method as well as supermolecule approach. The results of calculations confirm the existense of the substantial solvent effect on β value for urea molecule. The calculated β values, including solvent effect, are compared with experimental data determined in solution phase by EFISH measurements.