화학공학소재연구정보센터
Journal of Chemical Physics, Vol.107, No.22, 9535-9541, 1997
Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model
The acetonitrile molecule is used as a critical test case for studying solvation effects on static and dynamic hyperpolarizabilities within the reaction field model. With due consideration of a parameter free cavity, local field factors, and inertial contributions, the hyperpolarizability of acetonitrile in solutions can be obtained, with about the same accuracy as in the gas phase. (C) 1997 American Institute of Physics.