首页> 外文期刊>The Journal of Chemical Physics >Interelectronic angle densities of atoms
【24h】

Interelectronic angle densities of atoms

机译:原子的电子间角密度

获取原文
获取原文并翻译 | 示例
           

摘要

In many-electron systems, the interelectronic angle density A(theta_12) represents the probability d4nsity function for the interelectronic angle theta_ij spanned by position vectors r_i and r_j of any two electrons to be theta_12. It is shown that in general the interelectronic angle density A(theta_12) is expresed by a linear combination of Legendre polynomials P_n(cos theta_12). Explicit formulas for the expansion coefficients are presented for atoms described by determinantal wave functions. The results are applied to the 102 atoms He through Lr in their ground states within the Hartree-Fock framework, and the expansion coefficients as well as the average interelectronic angles are reported.
机译:在多电子系统中,电子间角密度A(theta_12)表示电子间角theta_ij被任意两个电子的位置矢量r_i和r_j跨过theta_12的概率d4nsity函数。结果表明,通常电子间角密度A(theta_12)由勒让德多项式P_n(cos theta_12)的线性组合表示。给出了由行列波函数描述的原子的膨胀系数的显式公式。将结果应用于Hartree-Fock框架中处于基态的102个原子He至Lr,并报道了膨胀系数以及平均电子间夹角

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