Dynamics of chemical reactions of astrophysical interest

Alagia, Michele; Balucani, Nadia; Cartechini, Laura; Casavecchia, Piergiorgio; Volpi, G. G.

doi:10.1017/s0074180900009414

Cited by 3 publications

(4 citation statements)

References 29 publications

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“…3,4 Loomis and Lester have stabilized the weakly bound OH(X 2 )···H 2 /D 2 complexes, 5 reporting binding energies of, for H 2 , 54 cm −1 and, for D 2 , >66 cm −1 , which they assigned to the OH-ortho-H 2 and OH-para-D 2 complexes, respectively. 6 Subsequently, Lester and co-workers have observed and analyzed the rotational structure of these complexes.…”

Section: Introductionmentioning

confidence: 99%

The interaction of OH(X2Π) with H2: Ab initio potential energy surfaces and bound states

Kłos

Alexander

Avoird

et al. 2014

The Journal of Chemical Physics

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For the interaction of OH(X 2 ) with H 2 , under the assumption of fixed OH and H 2 bond distances, we have determined two new sets of four-dimensional ab initio potential energy surfaces (PES's). The first set of PES's was computed with the multi-reference configuration interaction method [MRCISD+Q(Davidson)], and the second set with an explicitly correlated coupled cluster method [RCCSD(T)-F12a] sampling the subset of geometries possessing a plane of symmetry. Both sets of PES's are fit to an analytical form suitable for bound state and scattering calculations. The CCSD(T) dissociation energies (D 0 ) of the OH-para-H 2 and the OH-ortho-H 2 complexes are computed to be 36.1 and 53.7 cm −1 . The latter value is in excellent agreement with the experimental value of 54 cm −1 .

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Section: Introductionmentioning

confidence: 99%

The interaction of OH(X2Π) with H2: Ab initio potential energy surfaces and bound states

Kłos

Alexander

Avoird

et al. 2014

The Journal of Chemical Physics

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“…Which experimental approach can best reveal the chemical dynamics involved in the formation of PAHs in the gas phase? Experiments conducted under single-collision conditions, in which particles A of one supersonic beam are made to collide only with particles BC of a second beam (Equation 1), are ideal to investigate the chemical dynamics of bimolecular gas phase reactions at the most fundamental, microscopic level (46)(47)(48)(49)(50)(51)(52)(53)(54)(55)(56)(57)(58). These are crossed molecular beam experiments.…”

Section: The Crossed Molecular Beam Approachmentioning

confidence: 99%

Reaction Dynamics in Astrochemistry: Low-Temperature Pathways to Polycyclic Aromatic Hydrocarbons in the Interstellar Medium

Kaiser

Parker²,

Mebel³

2015

Annu. Rev. Phys. Chem.

126

108

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Bimolecular reactions of phenyl-type radicals with the C4 and C5 hydrocarbons vinylacetylene and (methyl-substituted) 1,3-butadiene have been found to synthesize polycyclic aromatic hydrocarbons (PAHs) with naphthalene and 1,4-dihydronaphthalene cores in exoergic and entrance barrierless reactions under single-collision conditions. The reaction mechanism involves the initial formation of a van der Waals complex and addition of a phenyl-type radical to the C1 position of a vinyl-type group through a submerged barrier. Investigations suggest that in the hydrocarbon reactant, the vinyl-type group must be in conjugation with a -C≡CH or -HC=CH2 group to form a resonantly stabilized free radical intermediate, which eventually isomerizes to a cyclic intermediate followed by hydrogen loss and aromatization (PAH formation). The vinylacetylene-mediated formation of PAHs might be expanded to more complex PAHs, such as anthracene and phenanthrene, in cold molecular clouds via barrierless reactions involving phenyl-type radicals, such as naphthyl, which cannot be accounted for by the classical hydrogen abstraction-acetylene addition mechanism.

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“…Ongoing advances have followed from many groups around the world as the suitability of these approaches to probe the chemistry of these extreme environments has become clear. [31][32][33] This convergence of fundamental dynamics investigations, ab initio theory, low-temperature kinetics measurements and modeling, together with the anticipated results from the Cassini/ Huygens mission, led Ralf Kaiser (University of Hawaii), Alex Mebel (Florida International University), Ian Sims (University of Rennes), and me to develop an NSF Collaborative Research in Chemistry (CRC) network in 2006 focused on the fundamental chemistry underlying the formation and growth of Titan haze aerosols. In February, 2009, the third in a series of annual workshops, "Titan Chemistry: Observations, Experiments, Theory and Modeling" was held in San Juan, PR, as an outgrowth of this CRC network.…”

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confidence: 99%

“…All of these studies have benefitted from the advent of powerful ab initio calculations to guide and help interpret the experiments. Ongoing advances have followed from many groups around the world as the suitability of these approaches to probe the chemistry of these extreme environments has become clear. − …”

mentioning

confidence: 99%

Titan: A Strangely Familiar World

Suits

2009

J. Phys. Chem. A

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Dynamics of chemical reactions of astrophysical interest

Cited by 3 publications

References 29 publications

The interaction of OH(X2Π) with H2: Ab initio potential energy surfaces and bound states

The interaction of OH(X2Π) with H2: Ab initio potential energy surfaces and bound states

Reaction Dynamics in Astrochemistry: Low-Temperature Pathways to Polycyclic Aromatic Hydrocarbons in the Interstellar Medium

Titan: A Strangely Familiar World

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