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Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment search

机译:ThO的组合4分量和相对论赝势研究   电子电偶极矩搜索

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摘要

A precise theoretical study of the electronic structure of heavy atomdiatomic molecules is of key importance to interpret the experiments in thesearch for violation of time-reversal (T) and spatial-parity (P) symmetries offundamental interactions it terms of the electron electric dipole moment, eEDM,and dimensionless constant, $k_{T,P}$, characterizing the strength of theT,P-odd pseudoscalar$-$scalar electron$-$nucleus neutral current interaction.ACME collaboration has recently obtained and improved limits on thesequantities using a beam of ThO molecules in the $H^3\Delta_1$ state [Science343, 269 (2014)]. We apply the combined direct 4-component and two-steprelativistic pseudopotential/restoration approaches to a benchmark calculationof the effective electric field, Eeff, parameter of the T,P-oddpseudoscalar$-$scalar interaction, $W_{T,P}$, and HFS constant in $^3\Delta_1$state of the ThO molecule. The first two parameters are required to interpretthe experimental data in terms of the eEDM and $k_{T,P}$ constant. We haveinvestigated the electron correlation for all of the 98 electrons of ThOsimultaneously up to the level of the coupled cluster with single, double andnoniterative triple amplitudes theory. Contributions from iterative triple andnoniterative quadruple cluster amplitudes for the valence electrons have beenalso treated. The obtained values are Eeff=79.9 GV/cm, $W_{T,P}$=113.1 kHz. Thetheoretical uncertainty of these values we estimate as about two times smallerthan that of our previous study [JCP, 142, 024301 (2015)]. It was found thatthe correlation of the inner- and outer- core electrons contributes 9% to theeffective electric field. The values of the molecule frame dipole moment of the$^3\Delta_1$ state and the $H^3\Delta_1\to X^1\Sigma^+$ transition energy ofThO calculated within the same methods are in a very good agreement with theexperiment.
机译:对重原子原子分子的电子结构进行精确的理论研究,对于解释实验中的基本相互作用至关重要,这对于以电子偶极矩为基础的基本相互作用的时间逆向(T)和空间奇偶性(P)对称性的违反, eEDM和无量纲常数$ k_ {T,P} $,表征了T,P奇数伪标量$-$标量电子$-$核中性电流相互作用的强度.ACME合作最近获得并改善了对这些量的限制ThO分子在$ H ^ 3 \ Delta_1 $状态下的电子束[Science343,269(2014)]。我们将组合的直接4分量和两步相对论伪势/恢复方法结合起来,用于有效电场,Eeff,T,P-oddpseudoscalar $-$标量相互作用的参数,$ W_ {T,P} $,和HFS在ThO分子的$ ^ 3 \ Delta_1 $状态恒定。需要前两个参数以eEDM和$ k_ {T,P} $常数来解释实验数据。我们已经用单,双和非迭代三振幅理论研究了ThO的所有98个电子的电子相关性,同时达到了耦合簇的水平。还研究了价电子的三重和非四重迭代簇幅度的贡献。所得值为Eeff = 79.9GV / cm,$ W_ {T,P} $ = 113.1kHz。我们估计这些值的理论不确定性约为我们先前研究的不确定性[JCP,142,024301(2015)]。发现内芯和外芯电子的相关性对有效电场贡献了9%。用相同方法计算得到的$ ^ 3 \ Delta_1 $状态的分子框架偶极矩和ThO的$ H ^ 3 \ Delta_1 \到X ^ 1 \ Sigma ^ + $的跃迁能的值与本实验。

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    Skripnikov, L. V.;

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