Theoretical study on ThF+, a prospective system in search of time-reversal violation
Theoretical study on ThF+, a prospective system in search of time-reversal violation
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寻找时间反转违规的前瞻性系统ThF的理论研究
DOI：
10.1088/1367-2630/17/4/043005
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发表时间：
2015
影响因子：
3.3
通讯作者：
T. Fleig
中科院分区：
文献类型：
--
作者：
M. Denis;M. S. Nørby;H. Jensen;A. Gomes;M. K. Nayak;S. Knecht;T. Fleig
ThF+ 的低电子态是寻找 ?> - 和 ?> - 破坏的可能候选者，已使用高级相关相对论从头开始多参考耦合簇和构型相互作用方法进行了研究。对于 Ω = 1 的 3 Δ ?> 态分量（电子电偶极矩“科学态”），我们得到有效电场 E eff = 35.2 ?> GV cm − 1 ?> ，a ?> - 和 ?> - 奇电子-核子相互作用常数 W P ，T = 48.4 ?> kHz，磁超精细相互作用常数 A ∥ = 1833 ?> MHz 为 229Th ( I = 5 / 2 ?> )，分子偶极矩非常大，为 4.03 D。发现 Ω = 1 态的能量比 Ω = 1 态的能量低 300 cm−1 以上。 = 0 + ?> ( 1 &Sgr; + ?> )，挑战了该物种早期理论研究中的状态分配（Barker et al 2012 J. Chem. Phys. 136 104305）。
The low-lying electronic states of ThF+, a possible candidate in the search for ?> - and ?> -violation, have been studied using high-level correlated relativistic ab initio multi-reference coupled-cluster and configuration interaction approaches. For the 3 Δ ?> state component with Ω = 1 (electron electric dipole moment ‘science state’) we obtain an effective electric field of E eff = 35.2 ?> GV cm − 1 ?> , a ?> - and ?> -odd electron–nucleon interaction constant of W P , T = 48.4 ?> kHz, a magnetic hyperfine interaction constant of A ∥ = 1833 ?> MHz for 229Th ( I = 5 / 2 ?> ), and a very large molecular dipole moment of 4.03 D. The Ω = 1 state is found to be more than 300 cm−1 lower in energy than &OHgr; = 0 + ?> ( 1 &Sgr; + ?> ), challenging the state assignment from an earlier theoretical study on this species (Barker et al 2012 J. Chem. Phys. 136 104305).