Related papers: Prediction of enthalpy for nitrogen gas revised
Formation and excitation energies as well charge transition levels, are determined forthe substitutional nitrogen (Ns),the vacancy (V) and related point defects (NV, NVH, N2, N2V and V2) by screened non-local hybrid density functional…
The vibrational quenching cross sections and corresponding low-temperature rate constants for the v = 1 and v = 2 states of CN- colliding with He and Ar atoms have been computed ab initio using new three dimensional potential energy…
The relations connecting perturbations in acoustic and entropy modes in a gas affected by a constant mass force, are derived. The background temperature of a gas may vary in the direction of an external mass force. The relations are…
We question the microcanonical hypothesis, often made to account for the thermalization of complex closed quantum systems, on the specific example of a chain of two-level atoms optically driven by a resonant laser beam and strongly…
We evaluate the effectiveness of different classical potentials to predict the thermodynamics of a number of organic solid form polymorphs relative to experimentally reported values using the quasi-harmonic approximation. Using the…
Differential cross sections are computed for the title polar molecule using static interaction, exchange forces and correlation-polarisation effects as described in detail in the main text. The dipole effect is also reported via the dipole…
The different contributions to the entropy change linked to the austenite-martensitic transition in a Ni-Mn-Sn metamagnetic shape memory alloy have been determined by combining different experimental techniques. The vibrational contribution…
The quantum electrodynamic correction to the energy of the hydrogen molecule has been evaluated without expansion in the electron-proton mass ratio. The obtained results significantly improve the accuracy of theoretical predictions reaching…
The quantum electrodynamic Araki-Sucher correction arising from the interaction between electrons and nuclei is calculated for rovibrational energy levels of the hydrogen molecule and its isotopologues. The corresponding expectation value…
We resort to the methods of statistical mechanics in order to determine the effects that a deformed dispersion relation has upon the thermodynamics of a photon gas. The ensuing modifications to the density of states, partition function,…
Transmission electron microscopy and spectroscopy currently enable the acquisition of spatially resolved spectral information from a specimen by focusing electron beams down to a sub-Angstrom spot and then analyzing the energy of the…
Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz et al., Phys. Chem. Chem. Phys., 2019,…
The thermalization process is studied in an expanding parton gas using the Boltzmann equation with two types of collision terms. In the relaxation time approximation we determine the criteria under which a time-dependent relaxation time…
We consider the universal logarithmic divergent term in the entanglement entropy of gauge fields in the Minkowski vacuum with an entangling sphere. Employing the mapping in arXiv:1102.0440, we analyze the corresponding thermal entropy on…
It is shown, that criticism, presented in [arXiv:0912.4963], is based on an elementary error in the calculation of the collision frequency of an atom in a gas with walls of a container and misunderstanding of the method used in…
By combining the color dipole model of the nucleon with the assumption that cross sections behave asymptotically as $\ln^2(s)$, we are able to describe the data for photon, neutrino and hadron interactions with protons at all energies, $s$…
The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so far elusive. Here, we present a new ab initio simulation of…
The analytic solutions of the spatially-dependent mass Schrodinger equation of diatomic molecules with the centrifugal term l(l+1)/r2 for the generalized q-deformed Morse potential are obtained approximately by means of a parametric…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
The dissociation of methane on transition metals is an important reaction in catalysis. It is the rate limiting step in steam reforming to produce syngas. Molecular beam experiments have shown that the energy in the internal vibrations are…