• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >dianlon and its detachment spectrum:A fully relativlstfc study
【24h】

dianlon and its detachment spectrum:A fully relativlstfc study

机译：dianlon及其脱离谱：充分的相对论研究

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

In this work we calculate the photoelectron spectrum of the(PtF6)2- dianion by application of the third-order Dirac-Hartree-Fock one-particle propagator technique.Relativistic effects and electron correlation are hereby treated on a consistent theoretical basis which is mandatory for systems containing heavy elements.A(PtF6)2- gas phase photoelectron spectrum is not yet available and our calculations therefore have predictive character.As it is characteristic for dianionic systems a strong dependence on basis set size and molecular geometry is observed.In contrast to the already calculated(PtCl6)2- photoelectron spectrum no valence orbital inversion due to strong interplay of spin-orbit coupling and electron correlation is observed.Furthermore an unusually strong spin-orbit splitting was found for the sigma-type subvalence 1t_(1u)molecular spinor despite its very small platinum p population.The double ionization threshold is strongly lowered by relativistic effects now enabling an interatomic Coulombic decay process after ionization from the sigma-bonding orbitals.The results stress the importance of spin-orbit coupling for the understanding of the spectral structure which cannot be reproduced by a scalar-relativistic treatment only.
机译：在这项工作中，我们通过应用三阶Dirac-Hartree-Fock单粒子传播技术来计算（PtF6）2-二价阴离子的光电子谱，因此在一个一致的理论基础上处理相对论效应和电子相关性是强制性的对于重元素体系而言，尚无法获得A（PtF6）2-气相光电子能谱，因此我们的计算具有预测特征。到已经计算出的（PtCl6）2-光电子光谱中，未观察到由于自旋轨道耦合和电子相关性的强相互作用而引起的价轨道反转。此外，对sigma型价1t_（1u）发现了异常强的自旋轨道分裂分子旋子尽管铂p的数量很小。相对论效应极大地降低了双电离阈值，现在可以实现结果表明，自旋轨道耦合对于理解光谱结构非常重要，自旋轨道耦合对于理解光谱结构非常重要，而只有标量相对论处理才能重现自旋轨道耦合。

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