首页> 外文期刊>The Journal of Chemical Physics >Sum rules for generalized electron-pair moments of Hartree-Fock orbitals
【24h】

Sum rules for generalized electron-pair moments of Hartree-Fock orbitals

机译:Hartree-Fock轨道的广义电子对矩的求和规则

获取原文
获取原文并翻译 | 示例
           

摘要

For many-electron systems, the generalized electron-pair density function g(q;a,b) represents the probability density function for the magnitude lari+brjl of two-electron vector ari+brj to be q, where a and b are real-valued parameters. For Hartree-Fock wave functions, decomposition of g(q;a,b) into spi.~-orbital-pair components gij(q;a,b) shows that the second moments _(a,b)~(ij), associated with g'J(q;a,b), satisfy several rigorous sum rules which connect one- and two-electron properties of spin-orbitals 1 and j. The same is also true in momentum space. As an illustrative application, the orbital kinetic energies of the Rn atom are separated into the relative motion and center-of-mass motion contributions of electrons in two relevant orbitals.
机译:对于多电子系统,广义电子对密度函数g(q; a,b)表示两电子矢量ari + brj的幅值lari + brjl为q的概率密度函数,其中a和b为实数值参数。对于Hartree-Fock波函数,将g(q; a,b)分解为spi。〜轨道对分量gij(q; a,b)表明,第二矩 _(a,b)与g'J(q; a,b)相关的〜(ij)满足几个严格的求和规则,这些规则连接了自旋轨道1和j的一电子和二电子性质。动量空间也是如此。作为说明性应用,Rn原子的轨道动能被分为两个相关轨道中电子的相对运动和质心运动贡献。

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