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Modeling chemical growth processes in Titan's atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C2H) and cyano (CN) radicals at low temperature and pressure
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In this paper, density functional theory calculations at the B3LYP/6-31+G** level were employed to characterize the critical points for adducts, isomers, products, and intervening transition states for the reactions between benzene and the C2H or cyano (CN) radicals.About:
This article is published in Chemical Physics.The article was published on 2006-12-11. It has received 47 citations till now. The article focuses on the topics: Chemical reaction & Chemical kinetics.read more
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Detection of the aromatic molecule benzonitrile (c-C6H5CN) in the interstellar medium.
Brett A. McGuire,Brett A. McGuire,Andrew M. Burkhardt,Sergei Kalenskii,Christopher N. Shingledecker,Anthony J. Remijan,Eric Herbst,Michael C. McCarthy +7 more
TL;DR: The discovery of benzonitrile (c-C6H5CN), one of the simplest nitrogen-bearing aromatic molecules, in the interstellar medium is presented, providing a chemical link to the carriers of the unidentified infrared bands.
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Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames
TL;DR: The article addresses the formation mechanisms of naphthalene and indene, which represent prototype polycyclic aromatic hydrocarbons (PAH) carrying two six-membered and one five- plus a six- Membered ring, and new theoretical results for rate constants and product branching ratios for the reaction of phenyl radical with vinylacetylene are illustrated.
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Photoinduced mechanism of formation and growth of polycyclic aromatic hydrocarbons in low-temperature environments via successive ethynyl radical additions.
TL;DR: This mechanism is anticipated to be of great importance to form PAH-like structures in the interstellar medium and also in hydrocarbon-rich, low-temperature atmospheres of planets and their moons such as Titan.
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The gas-phase chemistry of carbon chains in dark cloud chemical models
TL;DR: In this paper, rate constants and branching ratios for carbon chain molecules and radicals were re-evaluated using experimental and theoretical literature data, showing that the new rate constants produce large differences in the predicted abundances of carbon chains since the formation of long chains is less effective.
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Microwave plasma application in decomposition and steam reforming of model tar compounds
TL;DR: In this article, a microwave plasma reactor has been developed and tested for the conversion of tar surrogates, i.e. benzene, toluene, and 1-methylnaphthalene, in a nitrogen stream.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
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Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
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Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
TL;DR: The relatively small diffuse function-augmented basis set, 3-21+G, is shown to describe anion geometries and proton affinities adequately as discussed by the authors.