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Carbon disulfide is a toxic gas emitted from industrial plants and a common greenhouse gas. Acute poisonings from carbon disulfide are rare, but recurring exposure to low doses can have long term health effects. Currently, there are two approaches being considered for the removal of acid gas pollutants: (1) sequester these gases from the atmosphere or (2) remove these gases directly upon combustion (post-combustion). Potential energy surfaces (PES) for a series of CS2 capture reactions by NH3 in the presence H2O were calculated at the MP2/a(D+d) evel in the gas phase. G3(MP2) and FPD calculations are in progress. Extensive thermodynamic understanding of these mechanisms can help optimize conditions and amine substituents for practical CS2 capture. Future research will examine the thermodynamics of CS2 capture by multiple NH3 and water molecules as well as with other amines in gas phase and aqueous solution.

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Predicting the Mechanism and Products of CS2 Capture by NH3 - An Exemplar Benchmark Study



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