0000000000123971
AUTHOR
Thierry Stoecklin
Low temperature rate coefficients of the H + CH+ → C+ + H2 reaction: New potential energy surface and time-independent quantum scattering
The observed abundances of the methylidyne cation, CH(+), in diffuse molecular clouds can be two orders of magnitude higher than the prediction of the standard gas-phase models which, in turn, predict rather well the abundances of neutral CH. It is therefore necessary to investigate all the possible formation and destruction processes of CH(+) in the interstellar medium with the most abundant species H, H2, and e(-). In this work, we address the destruction process of CH(+) by hydrogen abstraction. We report a new calculation of the low temperature rate coefficients for the abstraction reaction, using accurate time-independent quantum scattering and a new high-level ab initio global potenti…
Collisions moléculaires en phase gazeuse
L’étude théorique des collisions entre atomes et molécules permet, grâce à la résolution d’état à état des simulations numériques basées sur la physique quantique, une description détaillée des mécanismes mis en jeu et contribue grandement à améliorer les modèles atmosphériques et astrophysiques. Dans cet article, après avoir présenté les méthodes de dynamique actuelles, nous donnons des exemples clés d’intérêt pour le milieu interstellaire, l’atmosphère terrestre et les milieux (ultra)froids, et présentons les défis majeurs à relever.
Asymptotic potentials and rate constants in the adiabatic capture centrifugal sudden approximation for X + OH(X-2 Pi) -> OX + H(S-2) reactions where X = O(P-3), S(P-3) or N(S-4)
International audience; New long-range multipolar coefficients for the X + OH(X-2 Pi) interactions, where X = O(P-3), S(P-3) and N(S-4), are given here. They have been evaluated on the basis or monomer properties of the atoms and OH such as the dipole and quadrupole moments, and the static and dynamic polarizabilities. Each matrix element of the 18 x 18 (8 x 8 for N + OH) quasi-degenerate asymptotic potentials has been built up by means of the perturbation theory up to second order including or not the fine-structure of O, S and OH. The adiabatic potentials, obtained after diagonalization of the full matrix, show many crossings and complex behaviors near the asymptotes. Using the entrance c…