Related papers: $\mathcal{P}$,$\mathcal{T}$-odd effects for RaOH m…
Electronic structure enhancement factors of simultaneous parity and time-reversal violation ($\mathcal{P,T}$-violation) caused by an electric dipole moment of the electron (eEDM) and scalar-pseudoscalar nucleon-electron current (SPNEC)…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…
We report on the observation of highly excited ($\nu \sim 100)$ vibrational states of a trilobite ultralong-range Rydberg molecule in $^{87}$Rb. These states manifest spectroscopically in a regularly spaced series of peaks red-detuned from…
Recent experimental developments in the loading of ultracold KRb molecules into quasi-two-dimensional traps, combined with the ability to tune the ratio between elastic and loss (inelastic/reactive) collisions through application of an…
In this paper we present a closed-form expression of the vibrational partition function for the one-dimensional q-deformed Morse potential energy model. Through this function the related thermodynamic functions are derived and studied in…
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…
Another manifestation of the Aharonov-Bohm effect is introduced to chemistry, in fact to nuclear dynamics and high-resolution molecular spectroscopy. As demonstrated, the overall rotation of a symmetric-top molecule influences the dynamics…
Recent improvements in experimental techniques for preparing ultracold molecules that contain alkali atoms (e.g., Li, Na, and K) have been reported. Based on these advances in ultracold molecules, new searches for the electric dipole moment…
Following the first principles the elements of the analytic theory of potential curves for diatomic molecules (diatomics) are presented. It is based on matching the perturbation theory at small internuclear distances $R$ and multipole…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
We describe electromagnetic and favored \alpha-transitions to rotational bands in odd-mass nuclei built upon a single particle state with angular momentum projection $\Omega=\frac{1}{2}$ in the region $88 \le Z \le 98$. We use the particle…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
The energy shift in molecular spectra due to interaction of nuclear magnetic quadrupole moment ($M$) with electrons is equal to $\delta E_M = MW_M P_{ M}$, where $W_M$ is a constant determined by the electronic structure of the molecule and…
A very accurate, (HF)$_2$ potential energy surface (PES) due to Huang et al. (J. Chem. Phys., 150, 154302 (2019)) is used to calculate the energy levels of the HF dimer by solving the nuclear-motion Schr\"{o}dinger equation using…
We investigate the quantum dynamics of ultra-long-range trilobite molecules exposed to homogeneous electric fields. A trilobite molecule consists of a Rydberg atom and a ground-state atom, which is trapped at large internuclear distances in…
Investigation of P,T-parity nonconservation (PNC) phenomena is of fundamental importance for physics. Experiments to search for PNC effects have been performed on TlF and YbF molecules and are in progress for PbO and PbF molecules. For…
We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which…
The symmetric top molecule YbOCH$_3$ is studied for its potential to $\mathcal{P}$, $\mathcal{T}$-violation searches. The influence of the rotations and vibrations of the YbOCH$_3$ on such violating effects as the electron electric dipole…
In this study, we present a quantum-statistical analysis of H$_2$ and LiH diatomic molecules within the Frost--Musulin potential framework. By combining the analytical bound-state approach to the radial Schr\"odinger problem with the…
A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…