Vibrational analysis of trans-stilbene in the excited singlet state by time-dependent density functional theory: calculations of the Raman, infrared, and fluorescence excitation spectra

摘要

Time-dependent density functional theory (TD-DFT), together with the analytic calculation of gradients and numerical calculation of the Hessian matrix, has been applied to calculate the Raman, infrared, and fluorescence excitation spectra of trans-stilbene (tSB) in the lowest excited singlet (SI) state. The TURBOMOLE program package has been used at the B3LYP/6-311++G(d,p) level, and the results obtained are found useful for analyzing a wide range of experimental results so far obtained by many authors. The advantage of TD-DFT over other methods in performing such calculations seems to lie in its capability of treating electron correlation more appropriately with computational resources currently available. Copyright (C) 2008 John Wiley & Sons, Ltd.