Abstract: Several chemical reactions related to the oxidation and combustion of sulfur are investigated using a number of computational chemistry methods with the objective of determining appropriate methods for use in developing an elementary reaction mechanism for oxidation of sulfur. Calculations are focused on thermochemical properties and reaction energetics for reactive species and transition state structures for reactions in the oxidation / combustion of sulfur. Reactions involving several intermediates resulting from the reactions of S2 with oxyg...
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