Theoretical Study of Reactions Relevant for Atmospheric Models of Titan: Interaction of Excited Nitrogen Atoms with Small Hydrocarbons

Rosi, Marzio; Falcinelli, Stefano; Balucani, Nadia; Casavecchia, Piergiorgio; Leonori, Francesca; Skouteris, Dimitrios

doi:10.1007/978-3-642-31125-3_26

Cited by 21 publications

(14 citation statements)

References 28 publications

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“…In order to clarify this qualitative speculation it should be highly helpful to perform further theoretical calculations on the structure and energetic stability of the intermediate propylene oxide dication, as well as of all possible ionic species that can be formed following its unimolecular two-body fragmentation by Coulomb explosion. Similar calculations have been carried out in our laboratory for simpler systems (Teixidor et al, 2003; Candori et al, 2007; Leonori et al, 2009a,b; Rosi et al, 2012; Skouteris et al, 2015).…”

Section: Resultssupporting

confidence: 55%

Angular Distribution of Ion Products in the Double Photoionization of Propylene Oxide

et al. 2019

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A photoelectron-photoion-photoion coincidence technique, using an ion imaging detector and tunable synchrotron radiation in the 18.0–37.0 eV photon energy range, inducing the ejection of molecular valence electrons, has been applied to study the double ionization of the propylene oxide, a simple prototype chiral molecule. The experiment performed at the Elettra Synchrotron Facility (Trieste, Italy) allowed to determine angular distributions for ions produced by the two-body dissociation reactions following the Coulomb explosion of the intermediate (C3H6O)2+ molecular dication. The analysis of the coincidence spectra recorded at different photon energies was done in order to determine the dependence of the β anisotropy parameter on the photon energy for the investigated two-body fragmentation channels. In particular, the reaction leading to CH3+ + C2H3O+ appears to be characterized by an increase of β, from β ≈ 0.00 up to β = 0.59, as the photon energy increases from 29.7 to 37.0 eV, respectively. This new observation confirms that the dissociation channel producing CH3+ and C2H3O+ final ions can occur with two different microscopic mechanisms as already indicated by the bimodality obtained in the kinetic energy released (KER) distributions as a function of the photon energy in a recent study. Energetic considerations suggest that experimental data are compatible with the formation of two different stable isomers of C2H3O+: acetyl and oxiranyl cations. These new experimental data are inherently relevant and are mandatory information for further experimental and theoretical investigations involving oriented chiral molecules and linearly or circularly polarized radiation. This work is in progress in our laboratory.

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Section: Resultssupporting

confidence: 55%

Angular Distribution of Ion Products in the Double Photoionization of Propylene Oxide

et al. 2019

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“…RRKM calculations on the new potential energy surface, however, kept on predicting the dominance of 2H-azirine over the other products (87%; Lee et al 2011). Finally, a very recent work has led to the construction of a different and more accurate potential energy surface (Rosi et al 2012) where a larger basis set was used. RRKM calculations have been conducted at 170 K, typical temperature of Titan's atmosphere, by using the new electronic structure calculations ).…”

Section: Reaction N ( 2 D) + Chmentioning

confidence: 99%

CRITICAL REVIEW OF N, N ⁺ , N ⁺ ₂ , N ⁺⁺ , And N ⁺⁺ ₂ MAIN PRODUCTION PROCESSES AND REACTIONS OF RELEVANCE TO TITAN'S ATMOSPHERE

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“…The potential energy surface of the species of interest was calculated employing a computational strategy which has already been utilized with success in several cases (see, for instance Leonori et al, 2009a,b; de Petris et al, 2011; Rosi et al, 2012; Skouteris et al, 2015; Troiani et al, 2017). In this scheme the lowest stationary points were optimized at the B3LYP (Becke, 1993; Stephens et al, 1994) level of theory in conjunction with the correlation consistent valence polarized set aug-cc-pVTZ (Dunning, 1989; Kendall et al, 1992).…”

Section: Theoretical Methodsmentioning

confidence: 99%

An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis

et al. 2019

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Bioalcohols are a promising family of biofuels. Among them, 1-butanol has a strong potential as a substitute for petrol. In this manuscript, we report on a theoretical and experimental characterization of 1-butanol thermal decomposition, a very important process in the 1-butanol combustion at high temperatures. Advantage has been taken of a flash pyrolysis experimental set-up with mass spectrometric detection, in which the brief residence time of the pyrolyzing mixture inside a short, resistively heated SiC tube allows the identification of the primary products of the decomposing species, limiting secondary processes. Dedicated electronic structure calculations of the relevant potential energy surface have also been performed and RRKM estimates of the rate coefficients and product branching ratios up to 2,000 K are provided. Both electronic structure and RRKM calculations are in line with previous determinations. According to the present study, the H 2 O elimination channel leading to 1-butene is more important than previously believed. In addition to that, we provide experimental evidence that butanal formation by H 2 elimination is not a primary decomposition route. Finally, we have experimental evidence of a small yield of the CH 3 elimination channel.

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Theoretical Study of Reactions Relevant for Atmospheric Models of Titan: Interaction of Excited Nitrogen Atoms with Small Hydrocarbons

Cited by 21 publications

References 28 publications

Angular Distribution of Ion Products in the Double Photoionization of Propylene Oxide

Angular Distribution of Ion Products in the Double Photoionization of Propylene Oxide

CRITICAL REVIEW OF N, N ⁺ , N ⁺ ₂ , N ⁺⁺ , And N ⁺⁺ ₂ MAIN PRODUCTION PROCESSES AND REACTIONS OF RELEVANCE TO TITAN'S ATMOSPHERE

An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis

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Theoretical Study of Reactions Relevant for Atmospheric Models of Titan: Interaction of Excited Nitrogen Atoms with Small Hydrocarbons

Cited by 21 publications

References 28 publications

Angular Distribution of Ion Products in the Double Photoionization of Propylene Oxide

Angular Distribution of Ion Products in the Double Photoionization of Propylene Oxide

CRITICAL REVIEW OF N, N + , N + 2 , N ++ , And N ++ 2 MAIN PRODUCTION PROCESSES AND REACTIONS OF RELEVANCE TO TITAN'S ATMOSPHERE

An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis

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CRITICAL REVIEW OF N, N ⁺ , N ⁺ ₂ , N ⁺⁺ , And N ⁺⁺ ₂ MAIN PRODUCTION PROCESSES AND REACTIONS OF RELEVANCE TO TITAN'S ATMOSPHERE