Related papers: Prediction of enthalpy for nitrogen gas revised
The Deng-Fan-Eckart (DFE) potential is as good as the Morse potential in studying atomic interaction in diatomic molecules. By using the improved Pekeris-type approximation, to deal with the centrifugal term, we obtain the bound-state…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
We investigate the nonrelativistic magnetic effect on the energy spectra, expectation values of some quantum mechanical observables and diamagnetic susceptibility for some diatomic molecules bounded by the Isotropic oscillator plus inverse…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…
When the energy content of a resonant mode of a crystalline solid in thermodynamic equilibrium is directly measured, assuming that quantum effects can be neglected it coincides with temperature except for a proportionality factor. This is…
This paper presents a comparative analysis of complexes made of one Rare Gas (Rg) atom and molecular hydrogen, for all five stable Rg atoms. In particular, the vibrational band origins have been calculated, as well as the structural…
The nonrelativistic energy together with relativistic and quantum electrodynamic corrections for all the molecular hydrogen isotopologues (D$_2$, T$_2$, HD, HT, DT) were evaluated without expansion in the electron-nucleus mass ratio. The…
A recent paper by Juntao Huo et al [Chin. Phys. Lett. 39 (2022) 0464011] reported a correlation between the entropy of mixing (and the corresponding energy state) and the thermal stability and mechanical parameters, for three Zr-Ti-Cu-Ni-Be…
Vibrational modes of molecules are fundamental properties determined by intramolecular bonding, atomic masses, and molecular geometry, and often serve as important channels for dissipation in nanoscale processes. Although single-molecule…
The apparent thermalization of the particles produced in hadronic collisions can be obtained by quantum entanglement of the partons of the initial state once a fast hard collision is produced. The scale of the hard collision is related to…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
We present a rigorous study of vibrational relaxation in p-H2 + p-H2 collisions at cold and ultracold temperatures and identify an efficient mechanism of ro-vibrational energy transfer. If the colliding molecules are in different rotational…
Methane is a key spherical-top molecule, yet restrictive selection rules for one-photon transitions have prevented determination of its ground state (GS) energies with state-of-the-art kHz-level accuracy. We report the GS rotational energy…
We present numerical simulations of a theory of resonant processes in a frozen gas of excited atoms interacting via dipole-dipole potentials that vary as $r^{-3}$, where $r$ is the interatomic separation. The simulations calculate…
Thermal fission energy is one of the basic parameters needed in the calculation of antineutrino flux for reactor neutrino experiments. It is useful to improve the precision of the thermal fission energy calculation for current and future…
We discuss thermodynamic properties of harmonically trapped imperfect quantum gases. The spatial inhomogeneity of these systems imposes a redefinition of the mean-field interparticle potential energy as compared to the homogeneous case. In…
Electron-impact vi->vf vibrational excitations cross sections, involving rovibrationally excited N_{2}(v_{i}, J) and NO(v_{i}, J) molecules (fixed J), are calculated for collisions occurring through the nitrogen resonant electronic state…
For free particles in a simple harmonic potential plus a weak anharmonicity, characterized by a set of anharmonic parameters, Newtonian mechanics asserts that there is a renormalization of the natural frequency of the periodic motion; and…
We measure the excitation spectrum of a dipolar Chromium Bose Einstein Condensate with Raman-Bragg spectroscopy. The energy spectrum depends on the orientation of the dipoles with respect to the excitation momentum, demonstrating an…
The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted…