In this work we present a multiscale theoretical study of the first hyperpolarizability of nitrobenzene in benzene solution. The solvent effects are included using an approach that combines classical simulations with quantum chemistry calculations. First, classical Monte Carlo simulations are performed to describe the liquid environment and quantum chemistry calculations are then used to evaluate the first hyperpolarizabilities. The quantities of interest are those that can be obtained from hyper-Rayleigh scattering (HRS) measurements, the HRS response (�HRS) and the depolarization ratio (DR). We consider first very dilute solutions and then more concentrated solutions, in order to probe the effects of intermolecular interactions between nearest-neighbor nitrobenzene molecules on the first hyperpolarizability. The solvent environment is represented by an electrostatic embedding scheme (charge points) as well as one shell of explicit molecules surrounding the nitrobenzene molecule, allowing to take into account the specific intermolecular interactions.

QM/MM study of the solute-solute interactions on the first hyperpolarizability of nitrobenzene in benzene solution

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.