Related papers: Diatomic-py: A python module for calculating the r…
We perform a systematic investigation of the electronic properties of the $^2\Sigma^+$ ground state of Li-alkaline-earth dimers. These molecules are proposed as possible candidates for quantum simulation of lattice-spin models. We apply…
We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\Sigma_g$, $\Sigma_u$, and $\Pi_u$…
Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this…
We present a Fortran program to compute the distribution of dipole moments of free particles for use in analyzing molecular beams experiments that measure moments by deflection in an inhomogeneous field. The theory is the same for magnetic…
Hyperfine structure of the ground rotational level of the metastable $^3\Delta_1$ electronic state of $^{180}$HfF$^+$ ion is calculated at presence of variable external electric and magnetic fields. Calculations are required for analysis of…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
Atomic and molecular electric dipole moments are calculated within the minimal supersymmetric standard model. Present experiments already provide strong bounds on the combination of phases responsible for the dipole moments of the neutron…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
This is the first in a series of articles in which we study the rotating Morse potential model for diatomic molecules in the tridiagonal J-matrix representation. Here, we compute the bound states energy spectrum by diagonalizing the finite…
We propose high-spin $\Sigma$-state polar molecules assembled from ultracold atoms to probe charge-parity violating physics beyond the Standard Model. We identify YbCr as a prime candidate to search for the electric dipole moment of the…
The available software to study the spectroscopic characteristics of atoms, ions, and molecules runs on a server, e.g., the general-purpose atomic structure package (GRASP) and R-matrix method. A Python program has been developed to compute…
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…
The Proca-Corben-Schwinger equations for a spin-1 particle with an anomalous magnetic moment are added by a term describing an electric dipole moment, then they are reduced to a Hamiltonian form, and finally they are brought to the…
We present a machine learning model for predicting the electric dipole moment of diatomic molecules using only the atomic properties of the constituent atoms. Our model can screen the entire periodic table and identify the molecules with…
In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential…
A HD-like isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a…
Rotational spectra of diatomic molecules measured in the high-precision experiments are analyzed. Such a spectrum is usually fitted by an 8th order polynomial in spin. In fact, from the theoretical point of view, the rotational spectrum is…
A Python program for calculating the metrics necessary to perform information-theory based symmetry classifications and quantifications of transmission electron diffraction spot patterns is introduced. It is the first of its kind, in that…
We develop a numerical approach based on the sinc basis set for first-principles electronic structure calculations in one-dimensional systems. The method exploits the inherent accuracy and non-local character of the sinc functions to handle…
We investigate the energy levels of heteronuclear alkali metal dimers in levels correlating with the lowest rotational level of the ground electronic state, which are important in efforts to produce ground-state ultracold molecules. We use…