Probing the Chemistry of Sulfurous Pollutants: Accurate Thermochemistry Determination of Extensive Sulfur-Containing Species
Bei Qu,
Hao Chen,
Xiaolong Fu
et al.
Abstract:Sulfur-containing fuels, such as petroleum fuels, natural gas, and biofuels, produce SO 2 , SO 3, and other highly toxic gases upon combustion, which are harmful to human health and the environment, making it essential to understand their thermochemical properties. This study used high-level quantum chemistry calculations to determine thermodynamic parameters, including entropy, enthalpy, and specific heat capacity for an extensive set of sulfur-containing species. The B3LYP/cc-pVTZ level of theory was used fo… Show more
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