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分子轴方向不同电偶极场（-0.005～0.005 a.u.）作用下,二氧化钚的基态几何结构、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）,研究同样外电场条件下,对二氧化钚的激发能的影响.计算结果表明,在外场作用下,对PuO2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501.47～10291.5 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.
Ground state of plutonium dioxide in electric fields ranging from - 0.005 to 0.005 a.u. are optimized using density functional theory DFr/B3LYP with SDD for Pu and 6 - 311 ＋ G^＊ for O. Excitation energies in electric fields are calculated with time-dependent DFT method. It is shown that electronic state, total energy, molecular geometry, dipole moment and excitation energy are strongly dependent on the strength of applied electric field. Dependence of excitation energies on applied electric field strength agrees approximately with that proposed by Grozema. Spectra of the first five excited states are in the region of visible-infrared-far infrared with wavelength ranging from 501.47 to 10 291.5nm.
出处
《计算物理》
CSCD
北大核心
2008年第5期612-616,共5页
Chinese Journal of Computational Physics
基金
江西省教育厅科技项目(批准号:2007326)
江西省科技攻关计划项目(批准号:200621)资助项目
关键词
二氧化钚
激发态
电偶极场
TD-DFT
plutonium dioxide
excited state
dipole electric field
time-dependent DFT
