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The catalyzed hydrolysis of HCN has become one of the most promising methods for the purification of HCN emissions. Three types of reaction mechanisms (named path A, B and C) for HCN hydrolysis were considered, and a total of 51 geometries including 20 transition states were optimized using ab initio MP2 methods with the 6-31++G(d,p) basis set. They share the first step of water attack for path A...
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