摘要
采用CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE方法对反应O+HCNO进行了研究.通过反应势能面揭示了该反应的机理,通过H或O迁移等多步反应路径得到3种产物,其中,P1(HCO+NO)为主要产物,P(HNO+CO)和P(NCO+OH)为次要产物.为进一步实验研究提供了参考.
It is known that, for the reaction O＋HCNO, there were three products P1（HCO＋NO）, P2 （ HNO ＋ CO） and P3 （ NCO ＋ OH） observed by experiments. In the present work, by means of the computational method at the level as CCSD（T）/6-311 G（ d ,p）//B3LYP/6-311 G（ d ,p） ＋ ZPVE, the potential energy surface for reaction O ＋ HCNO was built up to give the multi-channel mechanism in which the H or O-migration is involved. It is shown that the product P1 is the major one and the other two products P2 and P3 the minor.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2007年第7期1329-1332,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20333050)
吉林大学博士后基金资助
关键词
势能面
反应机理
O+HCNO
Potential energy surface （PES）
Reaction mechanism
Reaction O ＋ HCNO （ Ed. ： Q, I）
