| 用Schaefer和Harris方法计算LS耦合原子态及其简洁本征函数 |
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| 引用本文： | 代丽丽,熊庄,陈从颜. 用Schaefer和Harris方法计算LS耦合原子态及其简洁本征函数[J]. 计算物理, 2010, 27(2) |
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| 作者姓名： | 代丽丽 熊庄 陈从颜 |
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| 作者单位： | 东南大学AMS研究中心,江苏,南京,210096 |
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| 基金项目： | 国家高技术研究和发展(863)项目(2004AA306H10)资助项目 |
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| 摘 要： | 应用推广Schaefer和Harris的方法(即对于给定的电子组态,在Slater行列式基上构造算符L2+λS2的矩阵,通过对角化此矩阵求得LS耦合原子态的本征函数)开发一套Fortran程序,不仅可以求得某一对称下最简洁的的LS本征函数,而且能够求得任一电子组态(同科电子组态和非同科电子组态)的所有LS耦合原子态.作为例子,具体计算Np(Z=93)电子组态5f46d的LS耦合原子态和对应于6I光谱项的最简洁的LS本征函数.
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| 关 键 词： | 电子组态 Slater行列式 LS耦合原子态 本征函数 |
LS Coupling and Concise Eigenfunctions of Atomic States:Schadfer and Harris' Method |
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| DAI Lili,XIONG Zhuang,CHEN Congyan. LS Coupling and Concise Eigenfunctions of Atomic States:Schadfer and Harris' Method[J]. Chinese Journal of Computational Physics, 2010, 27(2) |
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| Authors: | DAI Lili XIONG Zhuang CHEN Congyan |
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| Affiliation: | AMS Research Center/a>;Southeast University/a>;Nanjing 210096/a>;China |
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| Abstract: | With Schaefer and Harris method, i.e. , constructing LS eigenfunctions by diagonlization of L~2 + λS~2, a FORTRAN code with two modes is developed to calculate the most concise LS eigenfunctions under certain symmetry and all LS coupling atomic states (both non-equivalent and equivalent electronic configurations) with given orbital occupancy. As an example, LS coupling atomic states and the simplest LS eigenfunctions for ~6I symmetry of Np (Z=93 ) 5f~46d electronic occupancy are calculated. |
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| Keywords: | electronic configurations slater derterninants LS coupling of atomic states eigenfuntions |
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