Related papers: Comparative study of Rare Gas-H$_2$ triatomic comp…
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…
We present a new theoretical method to treat the atom diatom radiative association within a time independent approach. This method is an adaptation of the driven equations method developed for photodissociation. The bound states energies…
With the use of {\em ab initio} based molecular dynamics simulations we study the structural, dynamical and electronic properties of glassy g-GeS$_2$ at room temperature. From the radial distribution function we find nearest neighbor…
The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…
Quantitative spectroscopy of molecular hydrogen has generated substantial demand, leading to the accumulation of diverse elementary-process data encompassing radiative transitions, electron-impact transitions, predissociations, and…
Weakly-bound CO2-Rg2 trimers are studied by high resolution (0.002 cm-1) infrared spectroscopy in the region of the CO2 nu3 fundamental band (~2350 cm-1), using a tunable OPO to probe a pulsed supersonic slit jet expansion with an effective…
In this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula RCrO3, where R represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were…
The atomic dynamics of linear chains embedded in a crystalline matrix or adsorbed on its surface is studied. A linear chain formed by substitutional impurities in a surface layer and at the same time offsetting from this layer was analyzed…
The shear viscosity $\eta$ for a dilute classical gas of hard-sphere particles is calculated by solving the Boltzmann kinetic equation in terms of the weakly absorbed plane waves. For the rare-collision regime, the viscosity $\eta$ as a…
The rovibrational spectrum of the molecular ion H$_2$CCCH$^+$ was investigated in a 4~K cryogenic ion trap instrument employing the leak-out spectroscopy method. Transitions within the fundamental $\nu_1$ (C-H stretch) and the combination…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
We consider the noncommutative algebra which is rotationally invariant. The hydrogen atom is studied in a rotationally invariant noncommutative space. We find the corrections to the energy levels of the hydrogen atom up to the second order…
Net-baryon, net-charge and net-strangeness number fluctuations in high energy heavy-ion collisions are discussed within the framework of a hadron resonance gas (HRG) model. Ratios of the conserved number susceptibilities calculated in HRG…
The structure of steady plane-parallel radiative shock waves propagating through the hydrogen gas undergoing partial ionization and excitation of bound atomic states is investigated in terms of the self-consistent solution of the equations…
There are limits of validity of classical constitutive laws such as Fourier and Navier-Stokes equations, phenomena beyond those limits have been experimentally found many decades ago. However, it is still not clear what theory would be…
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of H_2 molecules adsorbed between graphite layers were analyzed in the temperature range from 300 to…
We compare the thickness of shock wave fronts at different Mach numbers, modeled via Navier-Stokes (NS) and Quasi-gasdynamic (QGD) equations, with experimental results from the literature. Monoatomic argon and helium, and diatomic nitrogen,…
We present a theoretical study of rotationally elastic and inelastic collisions between molecular nitrogen ions and Rb atoms in the sub-Kelvin temperature regime prevalent in ion-atom hybrid trapping experiments. The cross sections for…
While powerful techniques exist to accurately account for anharmonicity in vibrational molecular spectroscopy, they are computationally very expensive and cannot be routinely employed for large species and/or at non- zero vibrational…
Resonant vibrational-excitation cross sections and rate constants for electron scattering by molecular oxygen are presented. Transitions between all 42 vibrational levels of O$_2(\textrm{X}\ ^3\Sigma_g^- $) are considered. Molecular…