NDLI: Dynamics of the O + H2+→ OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

Content Provider	Royal Society of Chemistry (RSC)
Author	Martínez, Rodrigo Mayneris-Perxachs, Jordi González, Miguel Gamallo, Pablo Paniagua, Miguel
Copyright Year	2017
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.
Starting Page	3857
Ending Page	3868
Page Count	12
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	5
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp08538e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Potential energy surface Properties of water Wave packet Quantum mechanics Electronvolt Proton Ion Ecol Ab initio quantum chemistry methods
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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