Publication

Ab initio molecular dynamics simulations of the gas-phase reaction of hydroxyl radical with nitrogen dioxide radical

1998
Journal Articles

Abstract

The reaction between the hydroxyl radical and the nitrogen dioxide radical in the gas phase has been studied with ab initio mol. dynamics simulations based on d. functional theory. Nitric acid HONO2 and cis-cis peroxynitrous acid ONOOH are formed spontaneously, whereas for the formation of the corresponding trans-perp conformer of peroxynitrous acid, a barrier is obsd. The relative energetics of the different conformers of ONOOH are in good agreement with MP2 results. The same holds for the structural properties, except for the N-O single bond which turns out to be highly sensitive to the exchange-correlation functional and is generally overestimated. [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/10ea9740-8d78-453e-8601-3e48a1deb78d

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1998
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/10ea9740-8d78-453e-8601-3e48a1deb78d

About this result

Related concepts (32)

Nitrogen dioxide

Nitrogen dioxide is a chemical compound with the formula NO2. It is one of several nitrogen oxides. NO2 is an intermediate in the industrial synthesis of nitric acid, millions of tons of which are produced each year for use primarily in the production of fertilizers. At higher temperatures it is a reddish-brown gas. It can be fatal if inhaled in large quantities. Nitrogen dioxide is a paramagnetic, bent molecule with C2v point group symmetry. It is included in the NOx family of atmospheric pollutants.

Radical (chemistry)

In chemistry, a radical, also known as a free radical, is an atom, molecule, or ion that has at least one unpaired valence electron. With some exceptions, these unpaired electrons make radicals highly chemically reactive. Many radicals spontaneously dimerize. Most organic radicals have short lifetimes. A notable example of a radical is the hydroxyl radical (HO·), a molecule that has one unpaired electron on the oxygen atom. Two other examples are triplet oxygen and triplet carbene (꞉CH2) which have two unpaired electrons.

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

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Ab initio molecular dynamics simulations of the gas-phase reaction of hydroxyl radical with nitrogen dioxide radical

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