Related papers: Electronic structure of the Magnesium hydride mole…
In this work, analytical formulas for the static multipole polarizabilities of hydrogen-like ions are derived by using the analytical wave functions and the reduced Green function and by applying a numerical fitting procedure. Our results…
The ionization of hydrogen Rydberg atoms by circularly polarized microwaves is studied quantum mechanically in a model two dimensional atom. We apply a combination of a transformation to the coordinate frame rotating with the field, with…
A new general formalism for determining the electric multipole polarizabilities of quantum (atomic and nuclear) bound systems based on the use of the transition matrix in momentum space has been developed. As distinct from the conventional…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
We perform first-principles calculations to explore electronic, thermodynamic, and dielectric properties of two-dimensional (2D) layered, alkaline-earth hydroxides Ca(OH)2 and Mg(OH)2. We calculate the lattice parameters, exfoliation…
We present a theoretical approach to determine the electronic properties of nanoscale systems exhibiting strong electron-electron and electron-phonon interactions and coupled to metallic electrodes. This approach is based on an…
We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…
Conical intersections are common in molecular physics and photochemistry, and are often invoked to explain observed reaction products. A conical intersection can occur when an excited electronic potential energy surface intersects with the…
The electric dipole polarizabilities evaluated at imaginary frequencies for hydrogen, the alkali-metal atoms, the alkaline earth atoms, and the inert gases are tabulated along with the resulting values of the atomic static polarizabilities,…
We created a computational workflow to analyze the potential energy surface (PES) of materials using machine-learned interatomic potentials in conjunction with the minima hopping algorithm. We demonstrate this method by producing a…
The $^{4}\Phi_{9/2}$ ground state of the Ni$_2^+$ diatomic molecular cation is determined experimentally from temperature and magnetic-field-dependent x-ray magnetic circular dichroism spectroscopy in a cryogenic ion trap, where an…
Development of energy storage technologies that can exhibit higher energy densities, better safety, and lower supply-chain constraints than the current state-of-the-art Li-ion batteries (LIBs) is crucial for our transition into sustainable…
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
Theoretical study on H$_2^+$ in an intense infrared laser field on the attosecond time-scale reveals that the molecular ion shows multiple bursts of ionization within a half-cycle of the laser field oscillation, in contrast to the widely…
The combined all-electron and two-step approach is applied to calculate the molecular parameters which are required to interpret the ongoing experiment to search for the effects of manifestation of the T,P-odd fundamental interactions in…
The mechanisms of magnesium hydride formation and thermal decomposition are directly examined using in-situ imaging.
Precision spectroscopy on cold molecules can potentially enable novel tests of fundamental laws of physics and alternative determination of some fundamental constants. Realizing this potential requires a thorough understanding of the…
We report here oscillator strengths, transition rates, branching ratios and lifetimes due to allowed transitions in potassium (K) atom. We evaluate electric dipole (E1) amplitudes using an all order relativistic many-body perturbation…
The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)$_2$) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to…
Quasi-static models of barrier suppression have played a major role in our understanding of the ionization of atoms and molecules in strong laser fields. Despite their success, in the case of diatomic molecules these studies have so far…