Related papers: $\mathcal{P}$,$\mathcal{T}$-odd effects for RaOH m…
The spectrum of triatomic molecules with close rovibrational opposite parity levels is sensitive to the $\mathcal{P}$,$\mathcal{T}$-odd effects. This makes them a convenient platform for the experimental search of a new physics. Among the…
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…
The possibility of laser cooling and the presence of closely spaced rovibrational doublets make polyatomic molecules an attractive platform for the $\mathcal{P}$, $\mathcal{T}$-violation searches. We study the spectrum of the lowest…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
Electron electric dipole moment (eEDM) search using lasercoolable triatomics like YbOH is one of the most sensitive probes for physics beyond the Standard Model. The eEDM-induced energy shift is proportional to polarization ($P$) of the…
We study the influence of the rotations and vibrations of the symmetric top RaOCH$_3$ molecule on its effectiveness as a probe for the $\mathcal{P}$ and $\mathcal{T}$-violating effects, such as the electron electric dipole moment (eEDM) and…
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the…
The 10-electron generalized relativistic effective core potential and the corresponding correlation spin-orbital basis sets are generated for the Ra atom and the relativistic coupled cluster calculations for the RaO molecule are performed.…
The rovibronic (rotation-vibration-electronic) spectrum of the calcium monohydroxide radical (CaOH) is of interest to studies of exoplanet atmospheres and ultracold molecules. Here, we theoretically investigate the…
We study the rovibronic transitions in NaK$_2$ between its electronic ground state $1^2A'$ and its second excited state $3^2A'$, to identify possible pathways for the creation of ultracold ground-state triatomic molecules. Our methodology…
The ytterbium monohydroxide is a promising molecule for a new physics searches. It is well known that levels of the opposite parity, separated by the energy split, so-called $l$-doublets, define the experimental electric field strength…
We explore the electronic structure and rovibrational properties of an ultralong-range triatomic Rydberg molecule formed by a Rydberg atom and a ground state heteronuclear diatomic molecule. We focus here on interaction of Rb($27s$) Rydberg…
New ab initio potential energy surfaces for the doublet pi ground electronic state of the Ar-SH complex are presented, calculated at the RCCSD(T)/aug-cc-pV5Z level. Weakly bound rotation-vibration levels are calculated using coupled-channel…
We report results of ab initio calculation of the spin-rotational Hamiltonian parameters including P- and P,T-odd terms for the BaF molecule. The ground state wave function of BaF molecule is found with the help of the Relativistic…
Polar diatomic molecules that have, or are expected to have a $^2\Sigma_{1/2}$-ground state are studied systematically with respect to simultaneous violation of parity $\mathcal{P}$ and time-reversal $\mathcal{T}$ with numerical methods and…
The dynamics of the reaction H + OH $\to$ O (3P) + H2 have been studied in a series of quasi-classical trajectory (QCT) calculations and transition state theory (TST) methods using high quality 3A' and 3A'' potential energy surfaces (PESs).…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
We report ab initio correlated relativistic calculations of the effective electric field W_d acting on the electron in two excited electronic states of PbO, required for extracting the electric dipole moment of the electron from an ongoing…
We explore the possibilities for a next-generation electron-electric-dipole-moment experiment using ultracold heteronuclear diatomic molecules assembled from a combination of radium and another laser-coolable atom. In particular, we…
Polyatomic molecules provide complex internal structures that are ideal for applications in quantum information science, quantum simulation, and precision searches for physics beyond the Standard Model. A key feature of polyatomic molecules…