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    • Relativistic Exact Two-Component Coupled-Cluster Study of Molecular Sensitivity Factors for Nuclear Schiff Moments

    Tianxiang Chen,Chaoqun Zhang,Lan Cheng,Kia Boon Ng,Stephan Malbrunot-Ettenauer,Victor V. Flambaum,Zack Lasner,John M. Doyle,Phelan Yu,Chandler J. Conn,Chi Zhang,Nicholas R. Hutzler,Andrew M. Jayich,Benjamin Augenbraun,David DeMille

    The Journal of Physical Chemistry A（2024）

    Johns Hopkins Univ | TRIUMF | Univ New South Wales | Harvard Univ | CALTECH | Univ Calif Santa Barbara | Williams Coll | Univ Chicago

    Cited 0|Views23
    Abstract
    Relativistic exact two-component coupled-cluster calculations of molecular sensitivity factors for nuclear Schiff moments (NSMs) are reported. We focus on molecules containing heavy nuclei, especially octupole-deformed nuclei. Analytic relativistic coupled-cluster gradient techniques are used and serve as useful tools for identifying candidate molecules that sensitively probe for physics beyond the Standard Model in the hadronic sector. Notably, these tools enable straightforward “black-box” calculations. Two competing chemical mechanisms that contribute to the NSM are analyzed, illuminating the physics of ligand effects on NSM sensitivity factors.
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    【要点】：该论文报告了相对论确切两组分耦合簇计算方法研究含重核分子的核Schiff矩敏感因子，创新性地提供了解释重核尤其是八极性变形核分子中化学机制的工具，并且能够简单地进行“黑箱”计算。
    

    【方法】：研究使用了 analytical relativistic coupled-cluster gradient techniques。
    

    【实验】：实验专注于含有重核的分子，特别是八极性变形核的分子，并分析了两种竞争性的化学机制，这些机制对核Schiff矩敏感因子有贡献，从而揭示了配体效应对核Schiff矩敏感因子的物理影响。
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