摘要
在CCSD(T)/6-311G(d,p)//MP2/6-311G(d,p)+ZPE水平上对反应HCCO+NO2进行了计算,建立了反应势能面.此反应由反应物通过三步反应到达产物.首先,NO2的O原子进攻HCCO自由基中与H相邻的C原子,形成异构体1[ONOC(H)CO]或2[H(CONOC)O].然后,异构体1和2通过N_O键的断裂形成产物NO和OC(H)CO.最后,产物中的OC(H)CO可以通过C_C键的断裂进一步分解为HCO和CO.由HCCO+NO2反应得到产物NO+HCO+CO.
The singlet potential energy surface for the reaction of HCCO radical with molecule NO_2 is worked out at the CCSD(T)/6-311G(d,p)//MP2/ 6-311G(d,p)+ZPE level of the theory. The possible reaction mechanism includes three reaction steps: (1) the O atom of the molecule NO_2 attacks the C atom of the radical HCCO to form the adduct isomers 1\ or 2\; (2) the isomers 1 and 2 decompose into the products NO and OC(H)CO via the N_O bond break; (3) the product OC(H)CO changes to the products HCO and CO via the C_C bond break. Thus, the reaction HCCO+NO_2 may produce the products NO, HCO and CO.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2005年第6期1133-1136,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20333050
20303007)
教育部骨干教师基金和吉林省杰出青年基金资助.
