TY - JOUR

T1 - Impact of ligand (OH) deformation on LuOH+ rovibrational spectra

AU - Петров, Александр Николаевич

AU - Скрипников, Леонид Владимирович

AU - Просняк, Сергей Дмитриевич

AU - Курчавов, Игорь Павлович

PY - 2025/10/16

Y1 - 2025/10/16

N2 - Triatomic cation 175LuOH+, featuring near-degenerate, opposite-parity l-doublets, offers enhanced sensitivity to P - and T -violating interactions. We present ab initio calculations of its electronic structure and rovibrational structure beyond the rigid-ligand approximation by explicitly including OH-ligand deformation together with bending and stretching motions. Potential-energy surfaces are computed at the relativistic coupled cluster level of theory. The nuclear Schrodinger equation in Jacobi coordinates is solved by means of a coupled-channel expansion. Ligand deformation reduces the bending frequency by a few percent and increases the l-doubling constant q, while the stretching frequencies and rotational constants remain largely unchanged. For the first excited bending level, we predict ΔEJ=1 = 2q ≈ 24.9-26.4 MHz. These results establish LuOH+ as a viable platform for precision searches for C P -violating physics via the electron electric dipole moment and the nuclear magnetic quadrupole moment.

AB - Triatomic cation 175LuOH+, featuring near-degenerate, opposite-parity l-doublets, offers enhanced sensitivity to P - and T -violating interactions. We present ab initio calculations of its electronic structure and rovibrational structure beyond the rigid-ligand approximation by explicitly including OH-ligand deformation together with bending and stretching motions. Potential-energy surfaces are computed at the relativistic coupled cluster level of theory. The nuclear Schrodinger equation in Jacobi coordinates is solved by means of a coupled-channel expansion. Ligand deformation reduces the bending frequency by a few percent and increases the l-doubling constant q, while the stretching frequencies and rotational constants remain largely unchanged. For the first excited bending level, we predict ΔEJ=1 = 2q ≈ 24.9-26.4 MHz. These results establish LuOH+ as a viable platform for precision searches for C P -violating physics via the electron electric dipole moment and the nuclear magnetic quadrupole moment.

UR - https://www.mendeley.com/catalogue/f4ee5730-2ab4-31e4-9efe-94ae49da41d7/

U2 - 10.1063/5.0297669

DO - 10.1063/5.0297669

M3 - Article

VL - 163

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 15

M1 - 154306

ER -