$\mathcal{P}, \mathcal{T}$-odd effects for the RaOH molecule in the excited vibrational state

Triatomic molecule RaOH combines the advantages of laser coolability and the spectrum with close opposite-parity doublets. This makes it a promising candidate for experimental study of the $\mathcal{P},\mathcal{T}$ violation. Previous studies concentrated on the calculations for different geometries without the averaging over the rovibrational wave function. The paper by V. Prasannaa et al. [Phys. Rev. A 99, 062502 (2019)] claimed that the dependence of the $\mathcal{P},\mathcal{T}$ parameters on the bond angle may significantly alter the observed value. We obtain the rovibrational wave functions of RaOH in the ground electronic state and excited vibrational state using the close-coupled equations derived from the adiabatic Hamiltonian. The potential surface is constructed based on the two-component relativistic coupled-cluster approximation with single, double, and perturbative triple excitation computations employing the generalized relativistic effective core potential for the radium atom. The averaged values of the parameters $E_{\mathrm{eff}}$ and $E_s$ describing the sensitivity of the system to the electron electric dipole moment and the scalar-pseudoscalar nucleon-electron interaction are calculated and the value of $l$ doubling is obtained.

Figure 1

Jacobi coordinates.

Figure 2

RaOH potential surface $V(R,\theta )$ at the CCSD(T) level. The coordinates are introduced in Fig. 1.

Figure 3

Results for $E_{\mathrm{eff}}(R,\theta )$ as a function of Jacobi coordinates at the CCSD level (the angular dependence of the correlation correction is neglected).

Figure 4

Results for $E_s(R,\theta )$ as a function of Jacobi coordinates at the CCSD level (the angular dependence of the correlation correction is neglected).

Figure 5

$E_{\mathrm{eff}}(R,\theta =0)$ for RaOH calculated for linear configurations as a function of Ra-OH c.m. distance. The violet (lower) line corresponds to SCF values, and the green (upper) line takes into account the CCSD correction.

Figure 6

$E_s(R,\theta =0)$ for RaOH calculated for linear configurations as a function of Ra-OH c.m. distance. The violet (lower) line corresponds to SCF values and the green (upper) line takes into account the CCSD correction.