...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Computer physics communications >An atomic program for energy levels of equivalent electrons: lanthanides and actinides
【24h】

An atomic program for energy levels of equivalent electrons: lanthanides and actinides

机译：相同电子能级的原子序：镧系元素和散曲线

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A program written in C is presented to carry out brute force calculations in order to derive energy levels for an equivalent electronic configuration. Relativistic effects are partly neglected except for the spin-orbit interaction. Since the main relativistic effects are indirect, i.e. causing a contraction of the core which in turn causes the outer shells to expand, they are included to a high degree through the use of appropriate Slater integrals. The program is especially useful for primarily unfilled f-shells of the rare-earth or actinide ions. Modifications of the program to include spin-spin, spin-other orbit, Breit interaction etc. is straight forward. The program is also general in the sense that there is no need to find out or generate any Racah coefficients of fractional parentage. The complete energy matrix is diagonalized with all operators interacting simultaneously thus allowing mixing of all quantum numbers. This result in all energy eigenvalues and eigenvectors that in turn for example are partly responsible for the polarized dipole, quadrupole, … transitions within the unfilled shell. Free ion configuration interaction is accounted for through the use of standard CI operators. The Stark splitting can be studied via the standard crystal field Hamiltonian. Magnetic field influence on the energy levels may also be studied.
机译：提出了一种用C写入的程序来执行蛮力计算，以便导出等效电子配置的能量水平。除了旋转轨道相互作用之外，部分忽略了相对论的效果。由于主要相同的效果是间接的，即导致芯的收缩，这反过来导致外壳扩展，它们通过使用适当的斯拉特积分来包括在高度上。该程序特别适用于主要是未填充的稀土或致动脉离子的F壳。该计划的修改包括旋转旋转，旋转轨道，书呆子相互作用等。该程序也是一般的，因为没有必要找出或生成分数父母的任何Racah系数。完整的能量矩阵与所有操作员同时相互作用，因此允许混合所有量子数。这导致所有能量特征值和特征向量，反过来又称是偏振偶极子，......在未填充的外壳内的转换的部分原因。通过使用标准CI运算符来占用自由离子配置交互。可以通过标准的水晶场汉密尔顿人进行脱脂分裂。还可以研究对能量水平的磁场影响。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号