Theoretical rovibrational analysis of the covalent noble gas compound ArNH+

Novak, Carlie M.; Fortenberry, Ryan C.

doi:10.1016/j.jms.2016.03.003

Cited by 17 publications

(18 citation statements)

References 55 publications

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“…Previous work has found that NeOH + is a stable system with a reaction energy of −12.3 kcal/mol favoring NeOH + 4 but NeNH + is not a stable system. 24 Despite the promise of NeOH + , no pathways could be produced from the set of tested molecules that could form NeOH + in the gas phase. As a fascinating side result of this work, the present set of computations indicate that HOCO + Ar + will produce ArOH + and the astronomically ubiquitous carbon monoxide with a relative energy of −211.1 kcal/mol, greater than the proposed HOOH + Ar + mechanism, 4 which produces only −28.6 kcal/mol.…”

Section: Resultsmentioning

confidence: 99%

“…Furthermore, the reaction of NH 2 + + Ar → ArNH + + H has a relative reaction energy of −68.2 kcal/mol, making it 3.5 times more exoergic than the formation of ArH + from Ar + + H 2 . Consequently, the previous work describing the rovibrational spectroscopic data 24 for ArNH + is vital in the detection of this molecule in interstellar environments where NH 2 + is already known.…”

Section: Discussionmentioning

confidence: 99%

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Formation of Potential Interstellar Noble Gas Molecules in Gas and Adsorbed Phases

Filipek

Fortenberry

2016

ACS Omega

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The discovery of naturally occurring ArH + in various regions of the interstellar medium has shown the need for more understanding of the reactions that lead to covalently bonded noble gas molecules. The test comes with trying to predict the formation of other small noble gas molecules. Many molecules have been observed in various interstellar environments, which possess the possibility of bonding with noble gases. This work explores how both argon and neon can form bonds to ligands made of these species through quantum chemical computations. Argon and neon are chosen as they are among the most abundant atoms in the universe but are more polarizable than the more common but smaller helium atom. Reactions leading to noble gas molecules are modeled in the gas phase as well as through the adsorbed phase by catalysis with a polycyclic aromatic hydrocarbon (PAH) surface. The adsorption energy of the neutral noble gas atoms to the surface increases as the size of the PAH also increases but this is still less than 10 kcal/mol. It is proposed and supported herein that an incoming molecule can bond with the noble gas atom adsorbed onto the PAH, form a stable structure, and allow the PAH to function as the leaving group. This work shows that the noble gas molecules ArCCH + , ArOH + , ArNH + , and NeCCH + are not only stable minima on their respective potential energy surfaces but also can be formed in either the gas phase or through PAH adsorption with known or hypothesized interstellar molecules. Most notably, NeCCH + does not appear to form in the gas phase but could be catalyzed on PAH surfaces. Hence, the interstellar detection of such molecules could also serve as a probe for the observation of interstellar PAHs.

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Section: Resultsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Formation of Potential Interstellar Noble Gas Molecules in Gas and Adsorbed Phases

Filipek

Fortenberry

2016

ACS Omega

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“…[120] Nitrogen is not as electronegative as oxygen, but it still polarizes the argon enough to form a covalent-level bond. Its CcCR ArAN force constant of 1.865943 mdyne/Å 2 is on par with that of ArH 1 2 , half that of argonium, but still great enough to be covalently bound.…”

Section: Terrestrially Unstable Molecules Charged Species and Radicalsmentioning

confidence: 99%

Quantum astrochemical spectroscopy

Fortenberry

2016

Int J of Quantum Chemistry

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In this review, the origins of astrochemistry and the initial applications of quantum chemistry to the discovery of new molecules in space are discussed. Furthermore, more recent successes and failures of quantum astrochemistry are explored. Finally, the application of quantum chemistry to the chemical study of space is driving developments in large-scale computational science. Consequently, cloud computing and large molecule computations are discussed. Astrochemistry is a natural application of quantum chemistry. The ability to analyze routinely and completely the structural, spectroscopic, and electronic properties of any given molecule, regardless of its laboratory stability, make this tool a necessary component for astrochemical analysis. The sizes of the computations scaling with the number of electrons and degrees-of-freedom can become limiting, but proper choices of methods can provide unique insights. The chemistry of the Earth is a small snapshot of the chemistries available in the universe at large, and the flexibility inherent within computation make quantum chemistry an excellent driver of new knowledge in fundamental molecular science as well as in astrophysics.

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“…After this detection, ArH + has been observed in several sources of the diffuse interstellar medium (ISM) (Schilke et al 2014) and in extragalactic regions (Müller et al 2015). Now it is known that noble gas compounds can be formed in nature, which increases the interest in these systems (Novak & Fortenberry 2016).…”

Section: Introductionmentioning

confidence: 99%

Relaxation of ArH⁺by collision with He: Isotopic effects

García-Vázquez

Márquez-Mijares

Rubayo‐Soneira

et al. 2019

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Context. The study of noble gas compounds has gained renewed interest thanks to the recent detection of ArH+ in the interstellar medium (ISM). The analysis of physical-chemical conditions in the regions of the ISM where ArH+ is observed requires accurate collisional data of ArH+ with He, H2, electrons, and H. Aims. The main goals of this work are to compute the first three-dimensional potential energy surface (PES) to study the interaction of ArH+ with He, analyze the influence of the isotopic effects in the rate coefficients, and evaluate the rovibrational relaxation rates. Methods. Two ab initio grids of energy were computed at the coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) level of theory using the augmented correlation consistent polarized quadruple, and quintuple zeta basis sets (aug-cc-pVQZ, and aug-cc-pV5Z) and a grid at the complete basis set limit was determined. The analytical representation of the PES was performed using the reproducing kernel Hilbert space (RKHS). The dynamics of the system was studied using the close coupling method. Results. The differences in the rate coefficients for the isotopes 36ArH+, 38ArH+, and 40ArH+ in collision with He are negligible. However, the rotational rates for the collision of ArD+ with He cannot be estimated from those for ArH++He. Comparison with previous rates for the 36ArH++He collision showed discrepancies for ∣ Δj ∣ > 2, and in the case of high initial rotational states of 36ArH+ differences were found even for ∣ Δj ∣ = 1. The rates for transitions between different vibrational states were also examined. Finally, new sets of rotational rates for 36ArH++He and 36ArD++He are reported.

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Theoretical rovibrational analysis of the covalent noble gas compound ArNH+

Cited by 17 publications

References 55 publications

Formation of Potential Interstellar Noble Gas Molecules in Gas and Adsorbed Phases

Formation of Potential Interstellar Noble Gas Molecules in Gas and Adsorbed Phases

Quantum astrochemical spectroscopy

Relaxation of ArH⁺by collision with He: Isotopic effects

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Theoretical rovibrational analysis of the covalent noble gas compound ArNH+

Cited by 17 publications

References 55 publications

Formation of Potential Interstellar Noble Gas Molecules in Gas and Adsorbed Phases

Formation of Potential Interstellar Noble Gas Molecules in Gas and Adsorbed Phases

Quantum astrochemical spectroscopy

Relaxation of ArH+by collision with He: Isotopic effects

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Relaxation of ArH⁺by collision with He: Isotopic effects