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Calculations concerning the reaction C + H3+ --> CH(+) + H2
D Talbi1, D J DeFrees, D A Egolf
1Molecular Research Institute, Palo Alto, CA 94304, USA.
The Astrophysical Journal
|June 10, 1991
Summary
This study explores the carbon atom and protonated methane reaction, crucial for interstellar organic molecule formation. Theoretical calculations reveal no energy barrier, enabling efficient synthesis of CH+ molecules in space.
Area of Science:
- Astrochemistry
- Quantum Chemistry
- Theoretical Chemistry
Background:
- The ion-molecule reaction between carbon (C) and protonated methane (H3+) is hypothesized to be vital for synthesizing organic molecules in dense interstellar clouds.
- This specific reaction has not been experimentally investigated in a laboratory setting.
Purpose of the Study:
- To theoretically investigate the C + H3+ --> CH+ + H2 ion-molecule reaction.
- To determine the reaction's potential energy surface and kinetics.
Main Methods:
- Utilized quantum chemical ab initio calculations to model the potential energy surface of the reaction.
- Employed proper long-range potentials to estimate the temperature-dependent rate coefficient.
Main Results:
- The study found no activation barrier for the C + H3+ reaction.
- The reaction proceeds efficiently to form the first excited electronic state of CH+.
- The calculated rate coefficient at 10 K is 2.9 x 10^-9 cm3 s^-1.
Conclusions:
- The C + H3+ reaction is a facile pathway for CH+ formation in interstellar environments.
- Theoretical insights support the role of this reaction in the gas-phase synthesis of interstellar organic molecules.
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