Related papers: Electronic structure of the Magnesium hydride mole…
The non-relativistic three-body Schr\"odinger equation of the heteronuclear molecular ion HD$^+$ is solved in perimetric coordinates using the Lagrange-mesh method. Energies and wave functions of the four lowest vibrational bound or…
A detailed quantitative analysis of the system $(ppe)$ placed in magnetic field ranging from $0 - 4.414 \times 10^{13} G$ is presented. The present study is focused on the question of the existence of the molecular ion $H_2^{+}$ in a…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
The electronic structures of the manifold of potential energy surfaces generated in the lower energy range by the interaction of the MgH$^+$(X$^1\Sigma^+$) cationic molecule with Rb($^2$S), neutral atom are obtained over a broad range of…
The molecular ion H$_2^+$ is studied under strong confinement conditions produced by a spherical barrier centered in the gravity center of the molecule. Results for the potential curves are obtained by diffusion Monte Carlo methods for the…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
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…
In the quest to find a favourable triatomic molecule for detecting electric dipole moment of an electron (eEDM), we identify mercury hydroxide (HgOH) as an extremely attractive candidate from both experimental and theoretical viewpoints.…
Using the ab initio computed Potential Energy Surface (PES) for the electronic interaction of the MgH$^+$ ($^1\Sigma$) ion with the He($^1$S) atom, we calculate the relevant state-changing rotationally inelastic collision cross sections…
Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. In homonuclear molecular ions the electric dipole $E1$ transitions are…
The three-body Schr\"odinger equation of the H$_2^+$ hydrogen molecular ion with Coulomb potentials is solved in perimetric coordinates using the Lagrange-mesh method. The Lagrange-mesh method is an approximate variational calculation with…
The mutual neutralization of H^+ and H^- ions at low collision energies is studied by means of a molecular close-coupling approach. All degrees of freedom are treated at the full quantum level taking into account also the identity of the…
We report the observation of charge-exchange collisions between trapped calcium monohydride molecular ions ($^{40}$CaH$^+$) and ultracold potassium atoms ($^{39}$K) in a hybrid ion-atom trap. The measured charge-exchange rate coefficient is…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
The ground-state properties of spin polarized hydrogen H$\downarrow$ are obtained by means of diffusion Monte Carlo calculations. Using the most accurate to date ab initio H$\downarrow$-H$\downarrow$ interatomic potential we have studied…
Ultracold diatomic molecules find application in quantum studies ranging from controlled chemistry and precision measurement physics to quantum many-body simulation and potentially quantum computing. Accurate knowledge of molecular…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowing this transition polarizability is required in a number…
In order to overcome the disadvantages of MgH2 towards its applications in on-board hydrogen storage, first principle calculations have been performed for Ti (2+, 3+, and 4+) substituted MgH2. Our calculated enthalpy of formation and H site…