PuH分子激发态的外场效应  

EXCITED STATES OF PuH IN EXTERNAL ELECTRIC FIELDS

作　　者：谢安东[1] 阮文[1] 伍冬兰[1] 罗文浪[2] 

机构地区：[1]井冈山大学数理学院,江西吉安343009 [2]井冈山大学信息科学与传媒学院,江西吉安343009

出　　处：《井冈山大学学报（自然科学版）》2010年第4期18-22,共5页Journal of Jinggangshan University (Natural Science)

基　　金：国家自然科学基金项目(10965002)

摘　　要：在相对论有效原子实势近似下,用B3LYP密度泛函方法计算优化得到了分子轴方向不同电偶极场(-0.005～0.005a.u.)作用下,PuH的基态C∞V(Χ8Σ+)几何结构、电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PuH的激发能的影响。计算结果表明,在外场作用下,对PuH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582.9～1604.1nm,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 PuH 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 and 6-311＋＋G for H.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 with the relationship proposed by Grozema.The spectra of the first five excited electron of PuH are in the region of visible-infrared-far infrared.The wavelength is in 582.9～1604.1nm.

关 键 词：PuH 激发态 电偶极场 TD-DFT 

分 类 号：O561.1[理学—原子与分子物理]