手性布洛芬在外电场作用下的光激发特性

Optical Excitation Properties of Chiral Ibuprofen under Action of External Electric Field

采用密度泛函B3P86及含时密度泛函理论（TD-DFT）方法,在6-311＋＋g（d,p）基组水平上计算手性布洛芬分子从基态到1~10个激发态的波长、振子强度和激发能,并研究外电场对手性布洛芬分子激发态的影响规律.结果表明,随着外场强度的增加,最高占据轨道（HOMO）与最低未占据轨道（LUMO）之间的能隙逐渐减弱,激发能急剧减小,表明外电场作用下的分子易于激发和离解.

Using density functional B3P86 and time-dependent density functional theory（TD-DFT）method,the author calculated wavelengths,oscillator strengths and excitation energy of chiral ibuprofen molecules from ground state to the excited states of 1—10at the 6-311＋＋g（d,p）basis sets,and studied the influence of the excited states of chiral ibuprofen molecules under different external electric fields.The results show that the HOMO-LUMO energy gaps are gradually weakened,and the excitation energies decrease sharply with the increase of the external electric field intensity.The molecules can be easily excited and dissociated under the action of external electric field.