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Combustion Chemistry of Nitrogen
The purpose of this chapter is to examine reactions of nitrogen-containing species that are important in high-temperature gas-phase systems so as to provide the best set of rate coefficientsExpand
O + NNH: A possible new route for NOX formation in flames
We propose a new high temperature pathway for NO formation that involves the reaction of NNH with oxygen atoms. This reaction forms the HNNO* energized adduct via a rapid combination reaction; HNNO*Expand
THERM: Thermodynamic property estimation for gas phase radicals and molecules
We have developed a computer code for an IBM PC/XT/AT or compatible which can be used to estimate, edit, or enter thermodynamic property data for gas phase radicals and molecules using Benson's groupExpand
Chloroform Pyrolysis: Experiment and Detailed Reaction Model
Abstract Chloroform was used as a model chlorocarbon system with high Cl/H ratio to investigate the thermal decomposition processes of chlorocarbons in pyrolytic reaction environments. The thermalExpand
Quantum chemical study of the acrolein (CH2CHCHO) + OH + O2 reactions.
A comprehensive theoretical analysis is presented of the acrolein + OH + O(2) addition reactions, which is a key photochemical oxidation sequence, using the G3SX and CBS-QB3 theoretical methods, and it is proposed that O( 2) addition to chemically activated ac rolein-OH adducts can provide prompt regeneration of OH in the atmospheric oxidation of acroleIn. Expand
Mercury oxidation via chlorine, bromine, and iodine under atmospheric conditions: thermochemistry and kinetics.
It is found that reactions of mercury with a small fraction of the reactor surface or initiation by low concentrations of halogen atoms is needed to explain the experimental conversion of Hg to HgX2 in the gas phase under experimental conditions. Expand
Thermochemical properties for isooctane and carbon radicals: computational study.
Intramolecular interactions are shown to have a significant effect on the enthalpy of formation of the isooctane parent and its radicals, and entropy and heat capacity values are reported for the lowest energy homologues. Expand
Monitoring volatile organic compounds at hazardous and sanitary landfills in New jersey
Abstract The Office of Science and Research (OSR) initiated a project to monitor ambient air for volatile organic compounds (VOC) at six abandoned hazardous waste sites and one sanitary landfill inExpand
Thermodynamic properties (enthalpy, bond energy, entropy, and heat capacity) and internal rotor potentials of vinyl alcohol, methyl vinyl ether, and their corresponding radicals.
Vinyl alcohols (enols) have been discovered as important intermediates and products in the oxidation and combustion of hydrocarbons, while methyl vinyl ethers are also thought to occur as importantExpand
Variational analysis of the phenyl + O2 and phenoxy + O reactions.
Frequency calculations were performed for all reactants and products and at points along the potential energy surfaces, allowing us to evaluate thermochemical properties as a function of temperature according to the principles of statistical mechanics and the rigid rotor harmonic oscillator (RRHO) approximation. Expand