Potential interstellar noble gas molecules: ArOH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:msup><mml:mrow/><mml:mo>+</mml:mo></mml:msup></mml:math> and NeOH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:msup><mml:mrow/><mml:mo>+</mml:mo></mml:msup></mml:math> rovibrational analysis from quantum chemical quartic force fields

Theis, Riley A.; Fortenberry, Ryan C.

doi:10.1016/j.molap.2015.12.001

Cited by 41 publications

(15 citation statements)

References 50 publications

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“…The 1.715 Å Ne–C bond is similar to the Ne–O bond in NeOH + , which is also nonlinear. 4 However, the bending in NeCCH + is likely the result of weakening of one of the C–C π bonds for the terminal carbon in CCH + to share electrons with the neon atom. In any case, this is somewhat an unexpected result from the first observation.…”

Section: Resultsmentioning

confidence: 99%

“…The ionization potential of argon is relatively high at 360 kcal/mol. 4,9 Therefore, argon mostly exists neutrally in the diffuse ISM but can be ionized via cosmic rays. 2,3,8 Its proton affinity is larger than that of atomic hydrogen, indicating that ionized argon could produce ArH + in clouds of atomic hydrogen without dissociating.…”

Section: Introductionmentioning

confidence: 99%

“…These include ArOH + , NeOH + , ArNH + , ArH 3 + , and CHe 2+ . 4,7,24 Each exists as a minimum on its respective PES with bond strengths (measured from proportional force constants) within significant percentages of those from ArH + . Each of these species (except for ArH 3 + ) 25 forms strong bonds due to polarization of the electron-poor valence cloud in the noble gas atomic cation.…”

Section: Introductionmentioning

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: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

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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“…[20] The strongly bound ArH + ion is well known in mass spectrometry and has been detected in the Crab Nebula, opening the field of interstellar noble gas chemistry. [21] TheA rOH + cation, also ap otential interstellar molecule, [22] was seen in ICP mass spectrometry and found to be kinetically stable towards reaction with H 2 . [23] AC CSD(T)/ aug-cc-pVTZ//MP2/aug-cc-pVTZ computational study revealed the global minimum of this ion as as inglet with as hort ArÀOc ontact accompanied by significant charge transfer from argon to oxygen.…”

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confidence: 97%

An Argon–Oxygen Covalent Bond in the ArOH⁺ Molecular Ion

2018

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The OH cation is a well-known diatomic for which the triplet ( Σ ) ground state is 50.5 kcal mol more stable than its corresponding singlet ( Δ) excited state. However, the singlet forms a strong donor-acceptor bond to argon with a bond energy of 66.4 kcal mol at the CCSDT(Q)/CBS level, making the singlet ArOH cation 3.9 kcal mol more stable than the lowest energy triplet complex. Both singlet and triplet isomers of this molecular ion were prepared in a cold molecular beam using different ion sources. Infrared photodissociation spectroscopy in combination with messenger atom tagging shows that the two spin isomers exhibit completely different spectral signatures. The ground state of ArOH is the predicted singlet with a covalent Ar-O bond.

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“…Recent quantum chemical predictions speculated that ArOH + could be a viable molecule for laboratory, or even potentially interstellar, observation [17,18] coming on the heels of previous benchmarks of ArH 3 + . [19,20] These quantum chemical studies of ArOH + were instrumental in the subsequent observation of the fairly robust ArOH + molecule in the laboratory. [21] Consequently, the chemistry of argon, especially in the interstellar medium (ISM) or even our Earth's own atmosphere, is likely more rich than has been previously appreciated.…”

Section: Introductionmentioning

confidence: 99%

ArCH₂⁺: A Detectable Noble Gas Molecule

Fortenberry

Ascenzi

2018

ChemPhysChem

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The noble gas molecular cation, ArCH2+, has been observed in mass spectrometry experiments, and the present work is providing high‐level quantum chemical predictions for the vibrational and rotational spectroscopic data necessary to observe this molecule in situ in other laboratory conditions. The Ar−C stretch in this cation is a bright fundamental vibrational frequency that should be observable in the early regions of the far‐infrared at 421.2 cm−1 for the universally most common 36Ar isotope. The near‐prolate nature of this molecule and its 2.91 D dipole moment should also make it distinguishable for submillimeter detection, as well. Furthermore, the Ar−C bond strength in ArCH2+ is greater than the global minimum for the dissociation of the experimentally known ArOH+ cation. As a result, the infrared spectrum of this simple organo‐noble gas molecule is likely waiting to be observed and may already exist in the spectra of hydrocarbon cations in argon‐matrix condensed phase experiments.

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Potential interstellar noble gas molecules: ArOH+ and NeOH+ rovibrational analysis from quantum chemical quartic force fields

Cited by 41 publications

References 50 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

An Argon–Oxygen Covalent Bond in the ArOH⁺ Molecular Ion

ArCH₂⁺: A Detectable Noble Gas Molecule

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Potential interstellar noble gas molecules: ArOH+ and NeOH+ rovibrational analysis from quantum chemical quartic force fields

Cited by 41 publications

References 50 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

An Argon–Oxygen Covalent Bond in the ArOH+ Molecular Ion

ArCH2+: A Detectable Noble Gas Molecule

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Product

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An Argon–Oxygen Covalent Bond in the ArOH⁺ Molecular Ion

ArCH₂⁺: A Detectable Noble Gas Molecule