title: Dynamics of the O + H2+→ OH++ H, OH + H+proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces.
abstract: The dynamics of the title reaction was studied using mainly the quasiclassical trajectory (QCT) method on the ground 12A'' (OH+channel) and first excited 12A' (OH channel) potential energy surfaces (PESs) employing ab initio analytical representations of the PESs developed by us. Both PESs correspond to exoergic reactions, are barrierless and present a deep minimum along the minimum energy path (MEP). Some extra calculations (cross sections) were also performed with the time dependent quantum real wave packet method at the centrifugal sudden level (RWP-CS method). A broad set of properties as a function of collision energy (Ecol≤ 0.5 eV) was considered using the QCT method: cross sections, average fractions of energy, product rovibrational distributions, two- and three-vector properties, and the microscopic mechanisms analyzing their influence on the dynamics. The proton transfer channel dominates the reactivity of the system and significant differences between the two reaction channels are found for the vibrational distributions and microscopic mechanisms. The results were interpreted according to the properties of the ground and excited PESs. Moreover, the QCT and RWP-CS cross sections are in rather good agreement for both reaction channels. We hope that this study will encourage the experimentalists to investigate the dynamics of this interesting but scarcely studied system, whose two lowest PESs include the ground and first excited electronic states of the H2O+cation.
authors.affiliation: Departamento de Química, Universidad de La Rioja, C/Madre de Dios, 51, 26006 Logroño, Spain.
authors.forename: Rodrigo
authors.identifier: http://orcid.org/0000-0002-5850-8494
authors.initials: R
authors.lastname: Martínez
authors.affiliation: Departamento de Química Física Aplicada, Universidad Autónoma de Madrid, C/Francisco Tomás y Valiente, 7, 28049 Cantoblanco, Spain.
authors.forename: Miguel
authors.initials: M
authors.lastname: Paniagua
authors.affiliation: Departament de Química Física i IQTC, Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain. miguel.gonzalez@ub.edu.
authors.forename: Jordi
authors.initials: J
authors.lastname: Mayneris-Perxachs
authors.affiliation: Departament de Química Física i IQTC, Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain. miguel.gonzalez@ub.edu.
authors.forename: Pablo
authors.identifier: http://orcid.org/0000-0002-8531-8063
authors.initials: P
authors.lastname: Gamallo
authors.affiliation: Departament de Química Física i IQTC, Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain. miguel.gonzalez@ub.edu.
authors.forename: Miguel
authors.identifier: http://orcid.org/0000-0003-2827-0961
authors.initials: M
authors.lastname: González