Related papers: Rotational Energy Transfer in H2+H2

We have calculated quantum reactive and elastic cross-sections for D$^{+}+$ para-H$_2$($v$=0, $j$=0) $\rightarrow$ H$^+$ + HD collisons using the hyperspherical quantum reactive scattering method [Chem. Phys. Lett. 1990,169, 473]. The…

For calculation of cross sections for collisional transitions between rotational levels in a molecule, a computer code, MOLSCAT has been developed by Hutson \& Green (1994). For the transitions between rotational levels in H$_2$CS due to…

The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ \rm ND_3 + \rm D_2 $. State-to-state transition cross…

In light of its ubiquitous presence in the interstellar gas, the chemistry and reactivity of the HCO+ ion requires special attention. The availability of up-to-date collisional data between this ion and the most abundant perturbing species…

We have computed the cross sections of the mutual neutralization reaction between I$^{+}$ and I$^{-}$ for a collision energy varying from 0.001 eV to 50 eV. These cross sections were obtained using the adiabatic potential energy curves of…

The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…

The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…

Motivated by recent observations with Herschel/PACS, and the availability of new rate coefficients for the collisional excitation of CO (Yang et al. 2010), the excitation of warm astrophysical CO is revisited with the use of numerical and…

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…

The bending relaxation of H2O and D2O by collisions with Ar is studied at the Close Coupling level. Two new 4D PES are developed for these two systems. They are tested by performing rigid rotor calculations as well as computing the bound…

We present a theoretical investigation of cold reactive and non-reactive collisions of Li and Rb atoms with C$_{2}^{-}$. The potential energy surfaces for the singlet and triplet states of the Li--C$_{2}^{-}$ and Rb--C$_{2}^{-}$ systems…

We present calculated rate coefficients for ro-vibrational transitions of CO in collisions with H atoms for a gas temperature range of 10 K $\leq T \leq$ 3000 K, based on the recent three-dimensional ab initio H-CO interaction potential of…

We present an experimental study on the rotational inelastic scattering of OH ($X^2\Pi_{3/2}, J=3/2, f$) radicals with He and D$_2$ at collision energies between 100 and 500 cm$^{-1}$ in a crossed beam experiment. The OH radicals are state…

A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…

The effect of quasi-resonance energy transfer in collisions between H$_2$ and H$_2$O molecules in H$_2$O maser sources is investigated. New data on the state-to-state rate coefficients for collisional transitions for H$_2$O and H$_2$…

Reactive and elastic cross-sections, and rate coefficients, have been calculated for the S(1D)+ D2 (v=0, j=0) reaction using a modified hyperspherical quantum reactive scattering method. The considered collision energy ranges from the…

This paper is a continuation of a series of studies investigating collisional depolarization of solar molecular lines like those of MgH, CN and C$_2$. It is focused on the case of the solar molecule C$_2$ which exhibits striking scattering…

A potential energy curve (PEC) accurate to a fraction of 1 ppm ($1:10^6$) is computed for the $^3\Sigma_\mathrm{u}^+$ state of He$_2$ endowed with relativistic and QED corrections. The nuclear Schr\"odinger equation is solved on this PEC…

Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms are typically forced to use lower-level electronic structure methods such as density functional theory and second-order Moller-Plesset perturbation…

There has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine learned potential energy surfaces (ML-PESs). A major, but…