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)

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Nov 15th, 2:55 PM Nov 15th, 4:10 PM

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.