Pu_3分子激发态的外场效应  

Excited states of Pu_3 in external electric fields

作　　者：谢安东[1] 周玲玲[1] 罗文浪[1] 阮文[1] 伍冬兰[1] 

机构地区：[1]井冈山大学数理学院,吉安343009

出　　处：《四川大学学报（自然科学版）》2010年第4期837-842,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(10965002);江西省教育厅科技项目(GJJ10540)

摘　　要：采用密度泛函(DFT)方法B3LYP/Gen,在Pu为相对论有效原子实势(RECP)基组水平上计算优化得到了分子轴方向不同电偶极场(-0.005～0.005 a.u.)作用下,Pu_3的基态几何结构、偶极矩和分子总能量.在优化构型下,用同样的基组采用含时密度泛函(TDDFT)方法(TD-B3LYP),研究了同样外电场条件下,对Pu_3的激发能的影响.计算结果表明,在外场作用下,Pu_3的前5个激发态电子跃迁光谱属于可见-红外-远红外光谱,波长为769.03～26067.66 nm,这是钚原子的奇异特征;激发能与外电场的关系近似满足Grozema等人提出的关系.The ground states of Pu3 under different electric fields ranging from -0. 005 to 0. 005 a. u. have been optimized using density functional theory DFT/B3LYP with Gen for Pu. The excitation energies have been calculated under the same electric fields employing the time-dependent DFT method. The results show that the electronic state, total energy, molecular geometry, dipole moment and excitation energy are strongly dependent on the field strength of applied electric field. The dependence of the calculated excitation energies on the applied electric field strength is fitting well to the relationship proposed by Grozema. The spectra of the first five excited electron of Pu3 are in the region of visible - infraredfar infrared. The wavelength is in 769.03-26067.66 nm.

关 键 词：Pu3 激发态 电偶极场 TD-DFT 

分 类 号：O561.1[理学—原子与分子物理]