HCNO分子裂解机理的理论研究  

Theoretical Study on the Decomposition Mechanism of the HCNO Molecules

作　　者：于健康[1] 王嵩[1] 郑清川[1] 张浩[1] 张红星[1] 丁大军[1] 孙家钟[1] 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130061

出　　处：《化学学报》2008年第6期597-602,共6页Acta Chimica Sinica

基　　金：国家自然科学基金(No.20333050);吉林大学博士后基金资助项目

摘　　要：实验提示应用248nm 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'(0.00kJ/mol),3A'(255.01kJ/mol),3A"(282.37kJ/mol)和1A"(341.59kJ/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.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.

关 键 词：反应机理 势能面 HCNO 

分 类 号：O641.1[理学—物理化学]