Related papers: Diatomic-py: A python module for calculating the r…
The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$…
One-dimensional ideal diatomic gas is simulated through possible types of motion of a molecule. Energy of each type of its motion is calculated from theory and numerical method. Calculation of kinetic energy of an atom in…
An alternative method for computing dipole-dipole interaction energy in systems of 1D and 2D periodicity like nanowires, nanotubes and thin films is presented. The approach is based on the use of periodic Green's functions that satisfy…
We study classical energy-momentum ($E$-$m$) diagrams for rotational motion of dipolar asymmetric top molecules in strong external fields. Static electric fields, nonresonant linearly polarized laser fields, and collinear combinations of…
We demonstrate that a near-dissociation photoassociation resonance can be used to create a deeply bound molecular sample of ultracold NaCs. To probe the resulting vibrational distribution of the sample, we use a new technique that can be…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
Differential cross sections are computed for the title polar molecule using static interaction, exchange forces and correlation-polarisation effects as described in detail in the main text. The dipole effect is also reported via the dipole…
BiFold calculates the density-dependent (DDM3Y$n$, BDM3Y$n$, CDM3Y$n$) or independent double folded potentials between two colliding spherical nuclei. It is written in a Python package form to give the ability to use the potentials directly…
We calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We demonstrate that dramatic changes in the appearance of the…
The purpose of this article is to present theoretical values for the vibrational and rotational g-factors of several diatomic molecules. The calculations have been carried out at the Multi-Configurational Self-Consistent Field (MCSCF) level…
Astrophysical molecular spectroscopy is an important means of searching for new physics through probing the variation of the proton-to-electron mass ratio, $\mu$. New molecular probes could provide tighter constraints on the variation of…
A program to calculate the three-particle hyperspherical brackets is presented. Test results are listed and it is seen that the program is well applicable up to very high values of the hypermomentum and orbital momenta. The listed runs show…
In the present article, we introduce a model to investigate the energy spectrum of a relativistic rotor by considering the Klein-Gordon Hamiltonian. Rotational spectral lines are a signature of homonuclear and heteronuclear systems and play…
The energy splitings for $J = 1$, $F=3/2$, $|M_F|=3/2$ hyperfine levels of the $^3\Delta_1$ electronic state of $^{180}$Hf$^{19}$F$^+$ ion are calculated as functions of the external variable electric and magnetic fields within two…
A method and code for calculations of diatomic molecules in the external variable electromagnetic field have been developed. Code applied for calculation of systematics in the electron's electric dipole moment search experiment on ThO…
Dipolar molecules in optical traps are a versatile platform for studying many-body phases of quantum matter in the presence of strong and long-range interactions. The dipolar interactions in such setups can be enabled by microwave driving…
This is the second article in which we study the rotating Morse potential model for diatomic molecules using the tridiagonal J-matrix approach. Here, we improve further the accuracy of computing the bound states and resonance energies for…
The determination of the energy spectra of small spin systems as for instance given by magnetic molecules is a demanding numerical problem. In this work we review numerical approaches to diagonalize the Heisenberg Hamiltonian that employ…
We present a data-driven approach for the prediction of the electric dipole moment of diatomic molecules, which is one of the most relevant molecular properties. In particular, we apply Gaussian process regression to a novel dataset to show…
Rovibrational energies, wave functions, and Raman transition moments are reported for the lowest-energy states of the H$_3^+$ molecular ion including the magnetic couplings of the proton spins and molecular rotation in the presence of a…