Impact of ligand (OH) deformation on LuOH$^+$ rovibrational spectra
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arXiv
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| Format: | Preprint |
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2025
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| author | Kurchavov, Igor Prosnyak, Sergey Skripnikov, Leonid V. Petrov, Alexander |
| author_facet | Kurchavov, Igor Prosnyak, Sergey Skripnikov, Leonid V. Petrov, Alexander |
| contents | Triatomic cation $^{175}$LuOH$^+$, featuring near-degenerate, opposite-parity $l$-doublets, offers enhanced sensitivity to $\mathcal{P}$- and $\mathcal{T}$-violating interactions. We present \emph{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 Schrödinger 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 $ΔE_{J=1}=2q \approx 24.9$--$26.4$ MHz. These results establish LuOH$^+$ as a viable platform for precision searches for $\mathcal{CP}$-violating physics via the electron electric dipole moment and the nuclear magnetic quadrupole moment. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_15007 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Impact of ligand (OH) deformation on LuOH$^+$ rovibrational spectra Kurchavov, Igor Prosnyak, Sergey Skripnikov, Leonid V. Petrov, Alexander Chemical Physics Atomic Physics Triatomic cation $^{175}$LuOH$^+$, featuring near-degenerate, opposite-parity $l$-doublets, offers enhanced sensitivity to $\mathcal{P}$- and $\mathcal{T}$-violating interactions. We present \emph{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 Schrödinger 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 $ΔE_{J=1}=2q \approx 24.9$--$26.4$ MHz. These results establish LuOH$^+$ as a viable platform for precision searches for $\mathcal{CP}$-violating physics via the electron electric dipole moment and the nuclear magnetic quadrupole moment. |
| title | Impact of ligand (OH) deformation on LuOH$^+$ rovibrational spectra |
| topic | Chemical Physics Atomic Physics |
| url | https://arxiv.org/abs/2508.15007 |