title: Complementarity between Quantum and Classical Mechanics in Chemical Modeling. The H + HeH+ → H2 + + He Reaction: A Rigourous Test for Reaction Dynamics Methods.
abstract: In this work we present a dynamical study of the H + HeH+ → H2+ + He reaction in a collision energy range from 0.1 meV to 10 eV, suitable to be used in applicative models. The paper extends and complements a recent work [ Phys. Chem. Chem. Phys. 2014, 16, 11662] devoted to the characterization of the reactivity from the ultracold regime up to the three-body dissociation breakup. In particular, the accuracy of the quasi-classical trajectory method below the three-body dissociation threshold has been assessed by a detailed comparison with previous calculations performed with different reaction dynamics methods, whereas the reliability of the results in the high energy range has been checked by a direct comparison with the available experimental data. Integral cross sections for several HeH+ roto-vibrational states have been analyzed and used to understand the extent of quantum effects in the reaction dynamics. By using the quasi-classical trajectory method and quantum mechanical close coupling data, respectively, in the high and low collision energy ranges, we obtain highly accurate thermal rate costants until 15 000 K including all (178) the roto-vibrational bound and quasi-bound states of HeH+. The role of the collision-induced dissociation is also discussed and explicitly calculated for the ground roto-vibrational state of HeH+.
authors.affiliation: Consiglio Nazionale delle Ricerche, Istituto di Nanotecnologia, via Amendola 122/d, 70126 Bari, Italy.
authors.forename: Fabrizio
authors.initials: F
authors.lastname: Esposito
authors.affiliation: Consiglio Nazionale delle Ricerche, Istituto di Nanotecnologia, via Amendola 122/d, 70126 Bari, Italy.|INAF-Osservatorio Astrofisico di Arcetri , 50125 Firenze, Italy.
authors.forename: Carla Maria
authors.initials: CM
authors.lastname: Coppola
authors.affiliation: Consiglio Nazionale delle Ricerche, Istituto di Struttura della Materia, Area della Ricerca di Roma 1, 00016 Roma, Italy.
authors.forename: Dario
authors.initials: D
authors.lastname: De Fazio