Related papers: Electronic structure of the Magnesium hydride mole…
Calculations are performed for electron collision with the methylene molecular ion CH$_2^+$ in its bent equilibrium geometry, with the goal to obtain cross sections for electron impact excitation and dissociation. The polyatomic version of…
We use advanced computational techniques to study the electronic structure of the Hf$^{12+}$ ion, with the goal of assessing its potential for use in highly accurate atomic optical clocks and search for new physics. Such clocks should…
In this study, we investigate the structure of the polar alkali-Strontium diatomic molecules as possible candidates for the realization of samples of new species of ultracold polar molecules. Using a quantum chemistry approach based on…
The molecular Hubbard Hamiltonian (MHH) naturally arises for ultracold ground state polar alkali dimer molecules in optical lattices. We show that, unlike ultracold atoms, different molecules display different many-body phases due to…
The present work reports the spectroscopic parameters and molecular properties for the ground electronic state, $^1\Sigma^+$, of CdH$^+$, HgH$^{+}$, and YbH$^{+}$ molecular ions. We have used the state-of-the-art relativistic coupled…
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 static dipole polarizability for the hydrogen molecular ions H$_2^+$, HD$^+$, and D$_2^+$ are calculated. These new data for polarizability takes into account the leading order relativistic corrections to the wave function of the…
We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH$_{2}$ and Th$_{4}$H$_{15}$) based on the density functional theory with generalized gradient…
The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
Quantum Monte Carlo and quantum chemistry techniques are used to investigate pseudopotential models of the lithium hydride (LiH) molecule. Interatomic potentials are calculated and tested by comparing with the experimental spectroscopic…
We have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH$_2$), including the pressure-volume equation of state, the cohesive energy and the enthalpy of formation from magnesium bulk…
Potential energy curves and matrix elements of radial non-adiabatic couplings of 2{\Sigma}+ and 2{\Pi} states of the NeH molecule are calculated using the electronic structure package MOLPRO, in view of the study of the reactive collisions…
Accurate values of electric dipole (E1) amplitudes along with their uncertainties for a number of transitions among low-lying states of Mg$^+$, Ca$^+$, Sr$^+$, and Ba$^+$ are listed by carrying out calculations using a relativistic…
The electron localization in the dissociation of the asymmetric charged molecular ion HeH$^{2+}$ exposed to an intense few-cycle laser pulse is studied by solving numerically the 3D time-dependent Schr\"odinger equation. By varying the…
We report the results of theoretical investigation of electronic structure of ThF$^+$ cation which is one of the most interesting systems to search for the electron electric dipole moment (eEDM) [H. Loh, K.C. Cossel, M.C. Grau, K.-K. Ni,…
The systematic shifts of the transition frequencies in the molecular hydrogen ions are of relevance to ultra-high-resolution radio-frequency, microwave and optical spectroscopy of these systems, performed in ion traps. We develop the…
Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds…
We present a numerical study of a multichannel electronic Mach-Zehnder interferometer, based on magnetically-driven non-interacting edge states. The electron path is defined by a full-scale potential landscape on the two-dimensional…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…