Ytterbium monohydroxide is a promising molecule in the search for new physics. It is well known that levels of opposite parity, separated by energy split, the so-called l-doublets, define the experimental electric field strength required for molecule polarization. In addition, in our previous paper [Phys. Rev. A 105, L050801 (2022)], we have shown that the value of l-doubling directly influences the sensitivity of linear triatomic molecules toward the -odd effects. In our work [J. Chem. Phys. 155, 164301 (2021)], we have calculated the value of l-doubling for YbOH molecules with the approximation of fixed O–H bond length. Taking the importance of this property into account, in the present study, we consider the additional degree of freedom corresponding to ligand (OH) deformation.
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