首页 | 本学科首页   官方微博 | 高级检索  
     检索      

二氧化钚分子激发态结构的外场效应
引用本文:谢安东,周玲玲,王珍吾,张霭云,毛金文,罗文浪,伍冬兰,阮文.二氧化钚分子激发态结构的外场效应[J].计算物理,2008,25(5).
作者姓名:谢安东  周玲玲  王珍吾  张霭云  毛金文  罗文浪  伍冬兰  阮文
作者单位:井冈山大学物理系,江西,吉安,343009
基金项目:江西省教育厅科研项目,江西省科技攻关项目
摘    要:在相对论有效原子实势近似下,用B31YP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.

关 键 词:二氧化钚  激发态  电偶极场

Excited States of Plutonium Dioxide in External Electric Fields
XIE Andong,ZHOU Lingling,WANG Zhenwu,ZHANG Aiyun,MAO Jinwen,LUO Wenlang,WU Donglan,RUAN Wen.Excited States of Plutonium Dioxide in External Electric Fields[J].Chinese Journal of Computational Physics,2008,25(5).
Authors:XIE Andong  ZHOU Lingling  WANG Zhenwu  ZHANG Aiyun  MAO Jinwen  LUO Wenlang  WU Donglan  RUAN Wen
Abstract:Ground state of plutonium dioxide in electric fields ranging from-0.005 to 0.005 a.u.are optimized using density functional theory DFT/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 10 291.5 nm.
Keywords:TD-DFT
本文献已被 CNKI 维普 万方数据 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号