• 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 >Relativistic two-component calculations of electronic g-tensors that include spin polarization
【24h】

Relativistic two-component calculations of electronic g-tensors that include spin polarization

机译：电子g张量的相对论两分量计算，包括自旋极化

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

The first two-component relativistic density-functional approach for the calculation of electronic g-tensors is reported that includes spin polarization using noncollinear spin-density functionals.The method is based on the relativistic Douglas-Kroll-Hess Hamiltonian and has been implemented into the ReSpect program package.Using three self-consistent-field calculations with orthogonal orientations of total magnetization J,the full g-matrix may be obtained.In contrast to previous spin-restricted two-component treatments,results with the new approach agree excellently with spin-polarized one-component calculations for light-atom radicals.Additionally,unlike one-component approaches,the method also reproduces successfully the negative DELTAg_(||)values of heavy-atom ~2 SIGMA radicals and the negative DELTAg_(perpendicular) components in cysteinyl.The new method removes effectively the dilemma existing up to now regarding the simultaneous inclusion of spin polarization and higher-order spin-orbit effects in g-tensor calculations.It is straightforwardly applicable to higher than doublet spin multiplicities and has been implemented with hybrid functionals.
机译：据报道，第一个用于电子g张量的两分量相对论密度泛函方法包括使用非共线自旋密度泛函的自旋极化方法，该方法基于相对论的道格拉斯-克洛尔-赫斯·哈密顿量，并已实现ReSpect程序包。使用三个具有总磁化强度J正交方向的自洽场计算，可以获得完整的g矩阵。与以前的自旋受限两分量处理相反，新方法的结果与自旋非常吻合轻原子自由基的两极化极化单组分计算。此外，与单组分方法不同，该方法还成功重现了约2个SIGMA自由基的负DELTAg_（||）值和负原子LTEPAg_（垂直）分量。半胱氨酸。新方法有效地消除了迄今为止同时存在的自旋极化和高阶sp的难题g张量计算中的在轨效应。它直接适用于高于doublet自旋多重性，并已通过混合功能实现。

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