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寻找电子电偶极矩:HI $^+$基态P,T破坏效应的相对论关联计算

In search of the electron electric dipole moment: relativistic correlation calculations of the P,T-violation effect in the ground state of HI$^+$

T. A. Isaev, N. S. Mosyagin, A. N. Petrov, A. V. Titov

摘要:

本文报道了HI $^+$阳离子基态电子有效电场E_eff的从头计算结果。这个值是解释所建议的寻找电子电偶极矩的实验所必需的。采用广义相对论有效核势、Fock空间相对论耦合团簇单、双团簇振幅和自旋轨道直接组态相互作用方法,对碘核四分量波函数进行了非变分单中心恢复.通过耦合簇方法计算的E_eff值为E_eff=0.345 \times 10^{24}Hz/e*cm。组态相互作用研究给出E_eff=0.336 \times 10^{24}Hz/e*cm(我们的最终值)。阐明了HI $^+$中的化学键结构和对E_eff的贡献,并且我们的值与Ravaine等人的物理评论Lett.,94,013001(2005)中进行了解释。

英文摘要:

We report the first results of ab initio relativistic correlation calculation of the effective electric field on the electron, E_eff, in the ground state of the HI$^+$ cation. This value is required for interpretation of the suggested experiment on search for the electron electric dipole moment. The generalized relativistic effective core potential, Fock-space relativistic coupled cluster with single and double cluster amplitudes and spin-orbit direct configuration interaction methods are used, followed by nonvariational one-center restoration of the four-component wavefunction in the iodine core. The calculated value of E_eff by the coupled cluster method is E_eff=0.345\times 10^{24}Hz/e*cm. Configuration interaction study gives E_eff=0.336\times 10^{24}Hz/e*cm (our final value). The structure of chemical bonding and contributions to E_eff in HI$^+$ is clarified and significant deviation of our value from that obtained in Ravaine etal Phys.Rev.Lett., 94, 013001 (2005) is explained.

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