Time-dependent density functional theory simulation of hyper-Raman spectra

摘要

Hyper-Raman spectra of several small systems have been simulated at the time-dependent density functional theory level of approximation and compared with their time-dependent Hartree-Fock analogues to address the effects of electron correlation. A numerical finite distortion scheme has been used to evaluate the first order-derivative of the dynamic first hyperpolarizability with respect to vibrational normal mode coordinates. (c) 2005 Wiley Periodicals, Inc.