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

TL;DR

This paper presents relativistic coupled-cluster calculations of molecular sensitivity factors for nuclear Schiff moments, aiding the search for physics beyond the Standard Model by analyzing heavy, octupole-deformed molecules.

Contribution

It introduces analytic relativistic coupled-cluster gradient techniques for calculating NSM sensitivity factors, enabling efficient and straightforward candidate molecule identification.

Findings

Identification of key molecules with high sensitivity to NSMs

Analysis of ligand effects on NSM sensitivity factors

Development of black-box computational tools for NSM calculations

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.