Nghiên cứu lí thuyết cơ chế phản ứng giữa C2H và H2S.

Abstract

The reaction mechanism of the Ethynyl radical and H₂S have been studied by the Density Functional Theory (DFT) using the B3LYP functional and the 6-311++g(d,p), 6-311++g(3df,2p) basis sets. The potential energy surface (PES) for the C₂H+H₂S system was also established. Calculated results indicate that products of this reaction can be HC(C)SH + H, H₂CC + SH, HCCSH + H, C₂H₂ + HS. However, the formation of HCCSH + H and C₂H₂ + HS is the most favorable.