Calculation of spin-rotation coupling and hyperfine structure of chiral molecules for parity violation measurements

Understanding parity violation in molecules is of great significance in the realm of modern physics and chemistry. It tests the Standard Model and probes links between molecular chirality and the weak force. To achieve this goal, we need to perform precision measurements of the energy levels of chiral molecules using quantum logic spectroscopy (QLS). Here, we provide theoretical insight to determine the molecular level structure and transition matrix element. We report calculations evaluating the rotational levels of the molecule. Specifically, we calculate the rotational constant, g-tensor, and spin-rotation constant, and construct the Hamiltonian that describes rotation of the molecule, and coupling of the rotational angular momentum, nuclear spin, and external magnetic field. These calculations are expected to guide experimental design and precision measurements.