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Trihydrogen cation with neon and argon: structural, energetic, and spectroscopic data from quartic force fields.
Riley A Theis1, Ryan C Fortenberry1
1Georgia Southern University, Department of Chemistry, Statesboro, Georgia 30460 United States.
Argonium cation (ArH+) formation may occur via reactions involving H3+ ions, not just Ar+ and H2. This study analyzes ArH3+ isotopologues to understand ArH+ origins.
Area of Science:
- Astrochemistry
- Quantum Chemistry
- Spectroscopy
Background:
- The argonium cation (ArH+) was recently detected in nature.
- Its formation is primarily attributed to the gas-phase reaction between Ar+ and H2.
Purpose of the Study:
- To investigate the potential role of Ar + H3+ reactions in ArH+ formation.
- To compute spectroscopic data and vibrational frequencies for ArH3+ isotopologues.
- To assess the likelihood of observing NeH+.
Main Methods:
- Utilized quantum chemical techniques to model chemical reactions.
- Employed highly accurate quartic force field computations.
- Calculated spectroscopic data and anharmonic vibrational frequencies for 18 ArH3+ isotopologues.
Main Results:
- The reaction of Ar and H3+ is a viable pathway for ArH+ synthesis.
- Generated detailed spectroscopic data for ArH3+ and its isotopologues.
- Identified a low dissociation barrier for NeH3+, suggesting it is unlikely to be observed.
Conclusions:
- The reaction of Ar with H3+ is a significant contributor to ArH+ formation in nature.
- Spectroscopic data for ArH3+ isotopologues aid in understanding ArH+ origins.
- NeH+ is unlikely to form via NeH3+ due to its instability.
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