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Updated: May 18, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Transfer of a proton between H2 and O2
Lars Kluge1, Sabrina Gärtner, Sandra Brünken
1I. Physikalisches Institut, Universität zu Köln, Zülpicher Strasse 77, 50937 Köln, Germany.
Proton transfer from trihydrogen cation (H3+) to oxygen is temperature-dependent. This reaction, crucial for interstellar oxygen, requires higher temperatures, limiting its occurrence in cold molecular clouds.
Area of Science:
- Astrochemistry
- Physical Chemistry
- Spectroscopy
Background:
- The similar proton affinities of hydrogen and oxygen suggest a near thermoneutral proton transfer reaction: H(3)(+) + O(2) <--> O(2)H(+) + H(2).
- This reaction is hypothesized to be a primary mechanism for binding interstellar oxygen into the oxonium ion (O(2)H(+)).
Purpose of the Study:
- To investigate the kinetics of the H(3)(+) + O(2) proton transfer reaction across a wide temperature range.
- To determine the activation energy for the forward reaction and its implications for interstellar environments.
- To explore spectroscopic signatures of O(2)H(+) and probe the energy level populations of H(3)(+).
Main Methods:
- Utilized a low-temperature 22-pole ion trap to study the reaction from 280 K down to approximately 40 K.
- Analyzed the temperature dependence of the rate coefficient to determine the activation energy.
- Employed laser-induced reactions to search for O(2)H(+) spectroscopic signatures and probe H(3)(+) populations.
Main Results:
- The forward reaction rate coefficient exhibits Arrhenius behavior with an activation energy of E(A)/k = 113 K.
- This activation energy indicates the reaction is only significant in higher-temperature molecular clouds.
- Preliminary infrared spectroscopic searches for O(2)H(+) were unsuccessful; however, the forward reaction effectively probed H(3)(+) ortho and para level populations.
Conclusions:
- The proton transfer reaction H(3)(+) + O(2) requires a notable activation energy, limiting its role in cold interstellar regions.
- The study provides crucial kinetic data for astrochemical models concerning oxygen incorporation into O(2)H(+).
- Further spectroscopic investigations are needed to detect O(2)H(+) directly, while H(3)(+) population measurements offer insights into interstellar conditions.
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