HCNO分子裂解机理的理论研究

实验提示应用248 nm UV波长对HCNO分子进行直接光解, 该分子可能发生裂解, 得到某些产物. 为了揭示HCNO分子的裂解机理, 选择HCNO分子的一组相对能级作为理论研究的起始点, 即¹A' (0.00 kJ/mol), ³A' (255.01 kJ/mol), ³A" (282.37 kJ/mol)和¹A" (341.59 kJ/mol), 进而找到了合理的反应路径, 阐明了相应的裂解机理, 得到的主要产物为H＋NCO, HCN＋O和NH＋CO, 与实验提示的结果相符合.

Theoretical Study on the Decomposition Mechanism of the HCNO Molecules

Under the case of a 248 nm photolysis UV-wavelength, it was suggested by experiments that, via a direct photolysis, the decomposition of HCNO molecule might occur, leading to some definite products for further observations. For these, theoretically a set of relative energies of the HCNO molecule was presented, to which ¹A' (0.00 kJ/mol), ³A' (255.01 kJ/mol), ³A" (282.37 kJ/mol) and ¹A" (341.59 kJ/mol) correspond, as our starting point to find some reasonable pathways for revealing the corresponding decomposition mechanism. As a direct result, it is shown that the main products are H＋(NCO), (HCN)＋O, and NH＋CO, which are in accordance with those suggested by experiments.