Related papers: Comparative study of Rare Gas-H$_2$ triatomic comp…
In this work, Rydberg energy levels of the triatomic hydrogen molecule ($\rm{H_3}$) are studied with multichannel quantum-defect theory. We extract the body-frame p-wave quantum defects from highly accurate \emph{ab initio} electronic…
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the…
The transfer of weakly bound KRb molecules from levels just below the dissociation threshold into the vibrational ground state with shaped laser pulses is studied. Optimal control theory is employed to calculate the pulses. The complexity…
We investigate polyatomic ultralong-range Rydberg molecules consisting of three ground state atoms bound to a Rydberg atom via $s$- and $p$-wave interactions. By employing the finite basis set representation of the unperturbed Rydberg…
We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…
We present a systematic understanding of the rotational structure of a long-range (vibrationally highly-excited) diatomic molecule. For example, we show that depending on a quantum defect, the least-bound vibrational state of a diatomic…
Benchmark reactions involving molecular hydrogen, such as H$_2$+D or H$_2$+Cl, provide the ideal platforms to investigate the effect of Near Threshold Resonances (NTR) on scattering processes. Due to the small reduced mass of those systems,…
We study two classes of radial integrals involving a product of bound and continuum one-electron states. Using a representation of the continuum part with an expansion on complex Gaussian Type Orbitals, such integrals can be performed…
We present a complete analysis of the dispersion relations for longitudinal and transverse waves in a rarefied polyatomic gas based on Rational Extended Thermodynamics (RET), which describes the evolution of a non-polytropic gas in…
We investigate the behaviour of single-channel theoretical models of cold and ultracold collisions that take account of inelastic and reactive processes using a single parameter to represent short-range loss. We present plots of the…
The one-dimensional blast waves in a rarefied polyatomic gas with large bulk viscosity are studied based on rational extended thermodynamics (RET) with six independent fields: mass density, velocity, (equilibrium) pressure, and dynamic…
An important goal in molecular physics and chemistry today is to obtain structure-dependent information about molecular function to obtain a deeper understanding into chemical reactions. However, until now, asymmetric tops, which comprise…
We propose a method, based on a Generalized Heisenberg Algebra (GHA), to reproduce the anharmonic spectrum of diatomic molecules. The theoretical spectrum generated by GHA allows us to fit the experimental data and to obtain the…
RRhGe (R=Tb, Dy, Er, Tm) compounds have been studied by a number of experimental probes and theoretical ab initio calculations. These compounds show very interesting magnetic and electrical properties. All the compounds are…
We present molecular dynamics simulations of mono- or bidisperse inelastic granular gases driven by vibrating walls, in two dimensions (without gravity). Because of the energy injection at the boundaries, a situation often met…
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…
We calculate the rate of the spontaneous magnetic dipole radiation transitions from ortho- to para-states of the hydrogen molecule at the room temperature with the radiation wavelengths about 0.01 - 0.1 cm. Exponentially small differences…
We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\Sigma_g$, $\Sigma_u$, and $\Pi_u$…
We develop a microscopic approach to the consistent construction of the kinetic theory of dilute weakly ionized gases of hydrogen-like atoms. The approach is based on the framework of the second quantization method in the presence of bound…