Electronic matrix elements for parity doubling in YbOH molecule

TL;DR

This paper calculates electronic matrix elements for the YbOH molecule to understand parity doubling and polarization, aiding in electron EDM searches by reproducing experimental energy levels and predicting polarization behavior.

Contribution

It introduces electronic matrix elements in Hund's case c scheme to accurately reproduce experimental energy levels and analyze polarization in YbOH.

Findings

Reproduces experimental energy levels of YbOH

Calculates polarization as a function of external electric field

Provides insights into parity doubling effects

Abstract

YbOH molecule is one of the most sensitive systems for the electron electric dipole moment ($e$EDM) searches. The $e$EDM-induced energy shift is proportional to polarization ($P$) of the molecule. In Ref. [A. Petrov and A. Zakharova, Phys. Rev. A 105, L050801 (2022)] was shown that the value of l-doubling and spin-rotation splitting directly influences the maximum value of $P$. Recently in Ref. [Jadbabaie, Y. Takahashi, N. H. Pilgram, C. J. Conn, Y. Zeng, C. Zhang, and N. R. Hutzler, New Journal of Physics 25, 073014 (2023)] the corresponding energy levels was determined experimentally. We introduced electronic matrix elements in Hund's case $c$ coupling scheme to reproduce experimental energy levels and calculated $P$ as function of external electric field.