Related papers: Rotational Excitation of HC_3N by H_2 and He at lo…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
Results are presented for highly accurate ab initio variational calculation of the rotation - vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational…
R-matrix calculations combined with the adiabatic-nuclei-rotation and Coulomb-Born approximations are used to compute electron-impact rotational rate coefficients for two open-shell diatomic cations of astrophysical interest: the hydoxyl…
The results are presented on the total cross sections, astrophysical S-factor, reaction rate of the deuteron radiative capture on 3He at the temperatures from 0.03 up to 3 T9 calculated in the framework of the potential cluster model with…
Astrophysical models of primordial star formation require rate constants for three-body recombination as input. The current status of these rates for H2 due to collisions with H is far from satisfactory, with published rate constants…
Nitric oxide is an open-shell molecule abundantly detected in the interstellar medium. A precise modeling of its radiative and collisional processes opens the path to a precise estimate of its abundance. We present here the first rate…
Energies for the lowest 56 levels, belonging to the 3s$^2$3p, 3s3p$^2$, 3p$^3$, 3s$^2$3d, 3s3p3d, 3s$^2$4$\ell$ and 3s$^2$5$\ell$ configurations of Si II, are calculated using the {\sc grasp} (General-purpose Relativistic Atomic Structure…
We present a detailed analysis of the molecular kinetics of CHCl$_3$ in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid…
A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent…
Calculation of the rotation-vibration spectrum of H3+, as well as of its deuterated isotopologues, with near-spectroscopic accuracy requires the development of sophisticated theoretical models, methods, and codes. The present paper reviews…
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…
Frequency shifts and dissipations of a compound torsional oscillator induced by solid $^4$He samples containing $^3$He impurity concentrations ($x_3$ = 0.3, 3, 6, 12 and 25 in units of 10$^{-6}$) have been measured at two resonant mode…
A quantum mechanical coupled-channel scattering calculation on the Stark-Werner potential energy surface is used to study the F + H2(v=0; j=0,1,2) ---> H + HF(v', j') reaction at collision energies of 1.84, 2.74, and 3.42 kcal/mol. The…
The atom-exchange and atomization dissociation dynamics for the N($^4$S) + N$_2(^1 \Sigma_{\rm g}^+)$ reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the…
Temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature range, i.e., from ultra-low to…
The energy dependence of the rate coefficient of the H$_2^+\ + {\rm H}_2 \rightarrow {\rm H}_3^+ + {\rm H}$ reaction has been measured in the range of collision energies between $k_\mathrm{B}\cdot 10$ K and $k_\mathrm{B}\cdot 300$ mK. A…
We theoretically study slow collisions of NH$_3$ molecules with He atoms, where we focus in particular on the observation of scattering resonances. We calculate state-to-state integral and differential cross sections for collision energies…
We present comprehensive \textsl{ab initio} calculations of CO$_{\rm 2}$-H$_{\rm 2}$ and CO$_{\rm 2}$-He collisional properties from first principles, employing CCSD(T), potential calculations together with close-coupling dynamical…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
A recent modeling study of brightness ratios for CO rotational transitions in gas typical of the diffuse ISM by Liszt found the role of H collisions to be more important than previously assumed. This conclusion was based on quantum…