Related papers: $\mathcal{P}$,$\mathcal{T}$-odd effects for RaOH m…
A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The…
Closed-shell atoms and molecules such as Hg or TlF provide some of the best low-energy tests of hadronic $\mathcal{CP}$-violation which is considered to be a necessary ingredient to explain the observed excess of matter over antimatter in…
The LuOH$^+$ cation is a promising system to search for manifestations of time reversal and spatial parity violation effects. Such effects in LuOH$^+$ induced by the electron electric dipole moment $e$EDM and the scalar-pseudoscalar…
High-precision tests of fundamental symmetries are looking for the parity- (P), time-reversal- (T) violating electric dipole moment of the electron (eEDM) as proof of physics beyond the Standard Model. Particularly, in polyatomic molecules,…
Recently a number of diatomic and polyatomics molecules has been identified as a prospective systems for Doppler/Sisyphus cooling. Doppler/Sisyphus cooling allows to decrease the kinetic energy of molecules down to microkelvin temperatures…
Accurate low and high-lying bound states of Tietz-Hua oscillator potential are presented. The radial Schr\"odinger equation is solved efficiently by means of the generalized pseudospectral method that enables optimal spatial discretization.…
Several alternative methods for description of interaction between rotation and vibration are compared and contrasted using hyper-spherical coordinates for a triatomic molecule. These methods differ by the choice of z-axis and by the…
Relativistic ab initio calculations have been performed to assess the suitability of RaF for experimental search of P- and T,P-violating interactions. The parameters of P- and T,P-odd terms of the spin-rotational Hamiltonian have been…
Results are presented for highly accurate ab initio variational calculation of the rotation - vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…
A general variational approach for computing the rovibrational dynamics of polyatomic molecules in the presence of external electric fields is presented. Highly accurate, full-dimensional variational calculations provide a basis of…
Polyatomic molecules have been identified as sensitive probes of charge-parity violating and parity-violating physics beyond the Standard Model (BSM). For example, many linear triatomic molecules are both laser-coolable and have parity…
Calculation of the rotation-vibration spectrum of H3+, as well as of its deuterated isotopologues, with near-spectroscopic accuracy requires the development of sophisticated theoretical models, methods, and codes. The present paper reviews…
Accounting for Coriolis mixing of experimentally known rotational bands with $K^{\pi}< 3^+$, non-adiabatic effects in energy and electric characteristics of excited states are investigated, within phenomenological model. The energy and wave…
A study of the intensity-borrowing mechanisms important to optical cycling transitions in laser-coolable polyatomic molecules arising from non-adiabatic coupling, contributions beyond the Franck-Condon approximation, and Fermi resonances is…
We investigate the electronic structure of a triatomic Rydberg molecule formed by a Rydberg atom and two neutral ground-state atoms. Taking into account the $s$-wave and $p$-wave interactions we perform electronic structure calculations and…
This paper presents a comparative analysis of complexes made of one Rare Gas (Rg) atom and molecular hydrogen, for all five stable Rg atoms. In particular, the vibrational band origins have been calculated, as well as the structural…
We study the internal state dynamics of optically trapped polyatomic molecules subject to room temperature blackbody radiation. Using rate equations that account for radiative decay and blackbody excitation between rovibrational levels of…
Investigations of the exactly solvable excitation spectra of two-electron quantum dots with a parabolic confinement, for different values of the parameter R_W expressing the relative magnitudes of the interelectron repulsion and the…
All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm$^{-1}$ beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational approach and using an ab initio potential…