Related papers: Electronic structure of the Magnesium hydride mole…
Easy physics-inspired approximations of the total and binding energies for the ${\rm H}$ atom and for the molecular ions $${\rm H}_2^{(+)} ({\rm ppe}), {\rm H}_3^{(2+)} ({\rm pppe}), ({\rm HeH})^{++} (\al {\rm p e}), {\rm He}_2^{(3+)} (\al…
The electronic stress tensor of the hydrogen molecule ion H_2^+ is investigated for the ground state (sigma_g 1s) and the first excited state (sigma_u^* 1s) using their exact wave functions. A map of its largest eigenvalue and corresponding…
Electronic structure of HCl+ and HBr+ molecular ions is calculated using the symmetry-adapted-cluster configuration interaction (SAC-CI) method. In this paper, we analyse dipole moments (DM) for a series of low-lying six 2Pi-states and…
The study on the electronic state of muon as pseudo-hydrogen (represented by the elemental symbol Mu) has long been appreciated as one of the few methods to experimentally access the electronic state of dilute hydrogen (H) in semiconductors…
We calculate ionization energies and fundamental vibrational transitions for H$_2^+$, D$_2^+$, and HD$^+$ molecular ions. The NRQED expansion for the energy in terms of the fine structure constant $\alpha$ is used. Previous calculations of…
Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. We report the results of the calculations of the rate of laser-induced…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
The AcOH${}^+$ molecular ion is identified as a prospective system to search for $\mathcal{CP}$-violation effects. According to our study AcOH${}^+$ belongs to the class of laser-coolable polyatomic molecular cations implying the large…
In this work we report ab initio calculations for the $H_2^+$ molecule interacting with ultrashort intense laser pulses. We analyse several observables that can, in principle, be available experimentally, in order to get a deeper…
X-ray diffraction multipole refinements of single-crystalline Mg$_x$Al$_{1-x}$B$_2$ and polarization-dependent near-edge x-ray absorption fine structure at the B 1$s$ edge reveal a strongly anisotropic electronic structure. Comparing the…
We employ a simple and mostly accurate dimensional interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain $D=3$ ground-state energy of metallic hydrogen. We also present results describing the phase transitions for…
In this work, we consider the muonic LiH as a new stage of the $\mu$ catalyzed fusion. We calculate the bound states of the muonic LiH and LiH$^+$ and their wave functions based on the three and four body approximation. In order to solve…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…
The electric dipole polarizabilities of $^3$H, $^3$He, and $^4$He are calculated directly using the Schr\"odinger equation with the latest generation of two- and three-nucleon interactions. These polarizabilities are necessary in order to…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
Advances in research such as quantum information and quantum chemistry require subtle methods for trapping particles (including ions, neutral atoms, molecules, etc.). Here we propose a hybrid ion trapping method by combining a Paul trap…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties…