화학공학소재연구정보센터
Chemical Physics Letters, Vol.331, No.1, 83-88, 2000
Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules
Using a sum-over-states procedure based on configuration interaction singles /6-311++G**, we have computed the sum-frequency hyperpolarizability beta (ijk)(-3 omega; 2 omega, omega) Of two small chiral molecules, R-monofluoro-oxirane and R-(+)-propylene oxide. Excitation energies were scaled to fit experimental UV-absorption data and checked with ab initio values from time-dependent density functional theory. The isotropic part of the computed hyperpolarizabilities, beta(-3 omega; 2 omega, omega), is much smaller than that reported previously from sum-frequency generation experiments on aqueous solutions of arabinose. Comparison is made with a single-centre chiral model.