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Ab initio study of C + H3+ reactions.
1Molecular Research Institute, Palo Alto, CA 94304, USA.
Chemical Physics Letters
|April 12, 1991
Summary
The reaction between carbon atoms and trihydrogen cation (H3+) is fast, crucial for interstellar cloud chemistry. Computational studies confirm no energy barriers for this reaction, supporting its frequent use in chemical models.
Area of Science:
- Astrochemistry
- Quantum Chemistry
- Computational Chemistry
Background:
- The reaction between carbon atoms (C) and trihydrogen cation (H3+) is a key process in dense interstellar cloud chemistry.
- This reaction is often assumed to be fast, lacking significant potential energy barriers.
Purpose of the Study:
- To investigate the potential energy surface of the triplet CH3+ system.
- To computationally validate the assumed fast reaction rate for C + H3+ --> CH(+) + H2.
Main Methods:
- Ab initio molecular orbital calculations were performed.
- The triplet CH3+ potential energy surface was studied.
Main Results:
- The study supports the hypothesis that the reaction C + H3+ --> CH(+) + H2 is fast.
- No potential energy barriers were found for this reaction pathway.
- The reaction is exothermic, yielding CH+ in its 3 pi state.
- No reaction pathway was identified for the formation of CH2(+) + H.
Conclusions:
- The computational findings validate the assumption of a fast reaction rate for C + H3+ --> CH(+) + H2 in interstellar chemistry models.
- The study provides theoretical support for the role of this reaction in the chemical evolution of interstellar clouds.