A reanalysis of the HCO(+)/HOC(+) abundance ratio in dense interstellar clouds

Jarrold, Martin F.; Bowers, M. T.; Defrees, D. J.; McLean, A. D.; Herbst, Eric

doi:10.1086/164084

Cited by 41 publications

(30 citation statements)

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“…We plan to study the ion-molecule reactions (1), (2) and (4) for production of HOC þ with the same method. …”

Section: Resultsmentioning

confidence: 99%

“…The branching ratio experimentally estimated by Illies et al. [4] shows that the reaction (1) produces HOC þ at a production rate of 6% at 300 K. Reactions (1) and (2) are nowadays thought to lead to abundant HCO þ in molecular clouds. Most microwave observations of the ½HCO þ =½HOC þ ratio in molecular clouds are in the range 1000-6000.…”

Section: Introductionmentioning

confidence: 99%

“…They concluded that both HCO þ and HOC þ production pathways are equally probable. Jarrold et al [2] suggested the additional catalytic reaction…”

Section: Introductionmentioning

confidence: 99%

“…Jarrold et al [2] calculated optimized geometries for reactions (1) and (2) at the MP2/6-31G(d,p) level, PESs at the MP4SDTQ/6-31++G(df,pd) level, and rate coefficients using phase space theory based on experimentally obtained parameters. Herbst and Woon [14] calculated PESs for reactions (1) and (2) at the CCSD(T)/ccpVTZ level and rate coefficients based on phase space theory.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio molecular dynamics simulation on reaction

Yamamoto

2010

Journal of Molecular Structure: THEOCHEM

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“…We plan to study the ion-molecule reactions (1), (2) and (4) for production of HOC þ with the same method. …”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…They concluded that both HCO þ and HOC þ production pathways are equally probable. Jarrold et al [2] suggested the additional catalytic reaction…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ab initio molecular dynamics simulation on reaction

Yamamoto

2010

Journal of Molecular Structure: THEOCHEM

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“…(2.3.1a,b)) is a classical example of dihydrogen catalyzed proton-transport reaction (16, [22][23][24][25][26][27]:…”

Section: Dihydrogen-assisted Proton-transport (H2-pt) Comparison Witmentioning

confidence: 99%

Dihydrogen Catalysis: A Remarkable Avenue in the Reactivity of Molecular Hydrogen

Asatryan

Ruckenstein

2014

Catalysis Reviews

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Molecular hydrogen is the simplest and most abundant compound in the universe and is involved in numerous industrial chemical processes. In conventional chemistry, dihydrogen typically plays the role of a reductant and a reagent for homogeneous and heterogeneous hydrogenation processes such as the industrial and enzymatic ammonia formation, reduction of metallic ores and hydrogenation of unsaturated fats and oils. However, there are also processes in which molecular hydrogen participates as promoter, and even as catalyst. The catalytic role of the dihydrogen in free-valence migration in irradiated polymers and the interstellar isomerization of the formyl cation (protonated carbon monoxide) are well-documented examples of such processes. Recently, this issue has received new attention. Dihydrogen has been shown to play the role of a dehydrogenation catalyst (involving particularly metallocomplexes and inorganic materials), a relay (pass-on) transfer molecular agent and a transporter of protons.This review article, combined with original results, is focused on the mechanisms of the chemical processes where dihydrogen demonstrates catalytic behavior. We will call these processes (with somewhat broader meaning of the term) "dihydrogen catalysis" (DHC) which also includes the reactions mediated by transition metal dihydrides. Dihydrides are tentatively considered as pre-activated dihydrogen, coordinated to a metal center or implanted into a solid surface/support. DHC reactions are classified into five major reaction types: (i) dihydrogen-assisted relay transport of H-atoms (H2-RT); (ii) dihydrogen-assisted stepwise relay transport of H-atoms or of a free valence (sH2-RT); (iii) dihydrogen-assisted proton transport (H2-PT); (iv) dihydrogen-assisted dehydrogenation (H2-DeH); and (v) pre-activated dehydrogenation (PA-DeH). The classification of these mechanisms is Color versions of one or more of the figures in the article can be found online at www. tandfonline.com/lctr. 403 Downloaded by [George Mason University] at 02:43 28 September 2014 R. Asatryan and E. Ruckensteinbased on a detailed analysis of numerous potential energy surfaces studied by DFT and ab initio methods in conjunction with available experimental data. The H2-RT, H2-DeH, and PA-DeH processes occur via cyclic transition states. The relay H2-RT transport involves the H-H-H triad linked to both H-donor and H-acceptor centers, whereas the transition state ring in the H2-DeH dehydrogenation processes involves a H-H-H-H tetrad with the dihydrogen catalyst located in the middle. The H2-PT mechanism provides the transport of a proton mediated by dihydrogen combined in a triangular (H 3 + )-carrier unit. There are also practically important processes stimulated by dihydrogen such as the hydrogen spillover and hydrogen build-up in electronics, in which the catalytic role of dihydrogen is ambiguous, either because of the uncertainties in mechanisms, or prevailing traditional views. Some examples are briefly discussed in the framework of the concept of dihydrogen ...

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Rotational Transitions of COH⁺ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

Ritika,

Dhilip Kumar

2023

ChemPhysChem

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We present new calculations of metastable isomer of HCO+, i.e., COH+ in collision with He. The COH+ has been suggested as an alternative H2 tracer, which makes it of great interest for astrophysical studies. COH+ was first observed in astronomical space towards SgrB2 with observation of J=1→0, J=2→1 and J=3→2 lines. Calculations are based on new ab initio potential energy surfaces (PES) of charged complex COH+‐He using the CCSD(T) in conjunction with aug‐cc‐pVQZ basis set. The PES has well depth of ‐836.5 cm−1 towards H‐end at the COH+−He distance (R) of 2.9 Å in linear orientation. To test the new PES, the calculations of bound‐state are carried out and pressure broadening cross‐sections of COH+ with He collisions are computed for kinetic energies up to 150 cm−1 using accurate close‐coupling method. Further, the pressure broadening and shift coefficients have been calculated from the corresponding real and imaginary parts of cross‐sections for first six rotational transitions. The data obtained is found to be in same order as the HCO+‐He system. Further, the results of rate coefficients are compared with reported COH+‐He and HCO+‐He data. The results generated by this study are believed to be useful for both laboratory and future astrophysical research.

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A reanalysis of the HCO(+)/HOC(+) abundance ratio in dense interstellar clouds

Cited by 41 publications

References 0 publications

Ab initio molecular dynamics simulation on reaction

Ab initio molecular dynamics simulation on reaction

Dihydrogen Catalysis: A Remarkable Avenue in the Reactivity of Molecular Hydrogen

Rotational Transitions of COH⁺ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

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A reanalysis of the HCO(+)/HOC(+) abundance ratio in dense interstellar clouds

Cited by 41 publications

References 0 publications

Ab initio molecular dynamics simulation on reaction

Ab initio molecular dynamics simulation on reaction

Dihydrogen Catalysis: A Remarkable Avenue in the Reactivity of Molecular Hydrogen

Rotational Transitions of COH+ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

Contact Info

Product

Resources

About

Rotational Transitions of COH⁺ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**