Excess Polarizabilities Upon Excitation from the Ground State to the First Dipole-allowed Excited State of Diphenylpolyenes

摘要

This paper discusses the excess polarizabilities upon excitation from the ground state to the first dipole-allowed excited state(S1)of diphenylpolyenes by using the time-dependent density functional theory.Two hybrid exchange-correlation(xc)potentials Becke-3 Lee-Yang-Parr(B3LYP)and Perdew-Burke-Emzerhof(PBE1PBE)were employed.Our calculations indicate that the magnitude of the excess polarizability will decrease while the molecule evolves from the unrelaxed S1 state to the relaxed S1 state.This decreasing trend is found to be independent of substituents,though substituents can change the value of the excess polarizability.