Scattering study of the Ne + NeH+(v = 0, j = 0) → NeH+ + Ne reaction on an ab initio based analytical potential energy surface

Abstract

Initial state selected dynamics of the Ne + NeH(+)(v0 = 0, j0 = 0) → NeH(+) + Ne reaction is investigated by quantum and statistical quantum mechanical (SQM) methods on the ground electronic state. The three-body ab initio energies on a set of suitably chosen grid points have been computed at CCSD(T)/aug-cc-PVQZ level and analytically fitted. The fitting of the diatomic potentials, computed at the same level of theory, is performed by spline interpolation. A collinear [NeHNe](+) structure lying 0.72 eV below the Ne + NeH(+) asymptote is found to be the most stable geometry for this system. Energies of low lying vibrational states have been computed for this stable complex. Reaction probabilities obtained from quantum calculations exhibit dense oscillatory structures, particularly in the low energy region and these get partially washed out in the integral cross section results. SQM predictions are devoid of oscillatory structures and remain close to 0.5 after the rise at the threshold thus giving a crude average description of the quantum probabilities. Statistical cross sections and rate constants are nevertheless in sufficiently good agreement with the quantum results to suggest an important role of a complex-forming dynamics for the title reaction.

Dynamics of H + HeH+(v = 0, j = 0) → H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction

“…The value of this potential well depth is therefore of the same order of magnitude of some other related reactive systems involving a diatomic ion formed with hydrogen and a rare gas atom such as HeHeH + (∼ 0.7 eV) or HeNeH + (∼ 0.5 eV). In previous investigations the dynamics of these processes have been studied by a combination of theoretical methods which included statistical techniques [24][25][26][27]. These approaches assume the formation of an intermediate complex between reactants and products and therefore one can learn a lot about the actual dynamics of the process analyzing the performance of these methods.…”

The interstellar formation and spectra of the noble gas, proton-bound HeHHe+, HeHNe+ and HeHAr+ complexes

“…There is little surprise here due to the high ionization potentials and relatively poor polarizabilities in these smallest of noble gas compounds (Taylor et al 1989;Rice et al 1991;Pauzat & Ellinger 2005, 2007Pauzat et al 2009Pauzat et al , 2013. Neonium (NeH + ) has been well-characterized (Ram, Bernath & Brault 1985;Matsushima et al 1998;Gamallo, Huarte-Larranaga & González 2013;Koner et al 2016; Coxon & Hajigeorgiou 2016), but it has yet to be conclusively observed in any astrophysical environment. While the reaction of Ar + with ubiquitous hydrogen gas leads to ArH + and hydrogen atoms in the ISM, the analogous rec 0000 RAS…”

“…However, a complete and reliable set of rovibrational spectroscopic data have yet to be produced for this simple system while other insights into its nature have been explored theoretically (Baccarelli, Gianturco & Schneider 1997;Panda & Sathyamurthy 2003;Bartl et al 2013). Other data for related noble gas molecules have been produced including those with helium (Fridgen & Parnis 1998;Lundell, Pettersson & Rasanen 1999;Koner, Vats & Panda 2012;Koner et al 2014;Borocci, Giordani & Grandinetti 2015;Grabowski et al 2016;Koner et al 2016), but full spectral charactization is still lacking for most of these structures.…”

Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems

“…For [HeHNe] , the second minimum (Ne⋯HeH ) is 1.36 kcal/mol lower than the Ne+HeH asymptote, whereas for Ar H , the other minimum (Ar⋯ArH ) is 2.74 kcal/mol lower in energy compared to the Ar+ArH asymptote. Although existence of a second minimum was reported for Ne H in Reference [ 40 ], no such minimum was found for Ne H in [ 70 ].…”

“… Reaction probability calculated as a function of the collision energy (in eV) for the Ne + NeH Ne + NeH reaction for three different values of the total angular momentum ( top panel ), ( middle panel ) and (red) obtained with the WP (red lines) and SQM (black lines) from Reference [ 70 ]. …”