화학공학소재연구정보센터
Journal of Chemical Physics, Vol.109, No.13, 5576-5584, 1998
Nonlinear optical response of molecules in a nonequilibrium solvation model
The response equations governing nonequilibrium solvation in the continuum approach are derived and implemented for second order in response theory. Applications to a simple benchmark system consisting of a solvated water molecule are presented. We consider the role of nonequilibrium solvent configurations on the first hyperpolarizability. Effects of solvation parameters, such as optical and static dielectric constants, and frequency dispersion are discussed.