外电场作用下L_1OH分子的特性研究

Study on the properties of L_1OH molecule under the external electric field

采用密度泛函B3LYP方法,在6-311G(d,p)基组水平上优化了不同外电场下L1OH分子的基态稳定构型、电偶极矩和分子的总能量,并且分析了L1OH分子的HOMO-2到LUMO+2轨道的能量变化,然后利用杂化CIS方法在6-311G(d,p)的基组下计算了外电场L1OH分子的前9个激发态的激发能、波长和振子强度,结果表明:在没有外电场时,L1OH分子的激发态都能够激发;在有外电场的作用下,总能量随外电场的增加而逐渐减少,偶极矩随外电场的增加而不断增加,前线轨道能量随外电场的增加不断减少,轨道分布受外电场的影响很大;外电场对L1OH分子的激发波长也产生了一定影响.

The ground state parameters,dipole moments and the energies of MOs of L1OH under different electric fields are optimized using density functional theory （DFT）B3LYP based on the 6-311G（d,p） basis set level.The excitation energies,wavelengths and oscillator strengths from ground state to the ninth excited states are calculated employing the revised hybrid CIS method,basing on the 6-311G（d,p） basis set level under external electrical fields.The results show that the L1 OH all can be excited without external electrical fields.The total energy and the energy of MOs decrease,but the dipole moment increases with the increasing of external electric field.The electric fields have great influence on the orbital electron distribution,and have some effect on the wavelengths of L1OH.