ArH2+ and NeH2+ as Global Minima in the Ar+/Ne+ + H2 Reactions: Energetic, Spectroscopic, and Structural Data
Primary Faculty Mentor’s Name
Ryan C. Fortenberry
Proposal Track
Student
Session Format
Poster
Abstract
Due to the recent discovery of ArH+ in the Crab Nebula, questions of the existence of ArH2+ and NeH2+ have arisen. ArH2+ and NeH2+ could be intermediates in the reactions that leads to the molecule detected in the Crab Nebula, ArH+: Ar+ + H2 à ArH+ + H. Alternatively Ar + H2+ à ArH+ + H could also be a potential reaction leading to ArH+. Regarding reactions with Neon, Ne + H2+ are found as the products of the equivalent reaction rather than NeH+ +H which could indicate the absence of NeH+ in the Interstellar Medium (ISM). A series of high-level quantum chemical computations are given here to provide the necessary rovibrational spectroscopic data for both NeH2+ and ArH2+ through the use of quartic and cubic force fields. The most common isotopologues have also been included in this study: 20Ne, 22Ne, 36Ar, 38Ar, 40Ar, 1H, and D. The dipole moments for the systems are relatively large at 5.61 D for NeH2+ and 4.37 D for ArH2+. The spectroscopic constants, structural data, and energetics provided will assist in the potential detection of these open-shell noble gas dihydride cations in the laboratory as well as, potentially, in the ISM.
Keywords
Astrochemistry, Quantum chemistry, Rotational spectroscopy, Vibrational spectroscopy, Noble gases, Stellar evolution
Award Consideration
1
Location
Concourse/Atrium
Presentation Year
2014
Start Date
11-15-2014 2:55 PM
End Date
11-15-2014 4:10 PM
Publication Type and Release Option
Presentation (Open Access)
Recommended Citation
Theis, Riley A.; Morgan, Whitney J.; and Fortenberry, Ryan C., "ArH2+ and NeH2+ as Global Minima in the Ar+/Ne+ + H2 Reactions: Energetic, Spectroscopic, and Structural Data" (2014). Georgia Undergraduate Research Conference (2014-2015). 117.
https://digitalcommons.georgiasouthern.edu/gurc/2014/2014/117
ArH2+ and NeH2+ as Global Minima in the Ar+/Ne+ + H2 Reactions: Energetic, Spectroscopic, and Structural Data
Concourse/Atrium
Due to the recent discovery of ArH+ in the Crab Nebula, questions of the existence of ArH2+ and NeH2+ have arisen. ArH2+ and NeH2+ could be intermediates in the reactions that leads to the molecule detected in the Crab Nebula, ArH+: Ar+ + H2 à ArH+ + H. Alternatively Ar + H2+ à ArH+ + H could also be a potential reaction leading to ArH+. Regarding reactions with Neon, Ne + H2+ are found as the products of the equivalent reaction rather than NeH+ +H which could indicate the absence of NeH+ in the Interstellar Medium (ISM). A series of high-level quantum chemical computations are given here to provide the necessary rovibrational spectroscopic data for both NeH2+ and ArH2+ through the use of quartic and cubic force fields. The most common isotopologues have also been included in this study: 20Ne, 22Ne, 36Ar, 38Ar, 40Ar, 1H, and D. The dipole moments for the systems are relatively large at 5.61 D for NeH2+ and 4.37 D for ArH2+. The spectroscopic constants, structural data, and energetics provided will assist in the potential detection of these open-shell noble gas dihydride cations in the laboratory as well as, potentially, in the ISM.