CAJ | 학술논문

用MP2／6—311G（d，P）方法优化了1D电子态氧原子与二氟甲烷反应势能面上的稳定点．用CCSD（T）／6—311＋G（3df，2p）方法对优化得到的结构进行能量精算。研究表明，标题反应的反应机理是插入机理，形成中间体CHF，OH和CH2FOF。用RRKM（Rice-Ramsperger—Kassel—Marcus）理论研究了不同碰撞能时经过中间体CHF2OH的产物分支比。CHF2OH的主要分解通道是HF消去和c—O键断裂通道，其主要分解产物是氢氟碳氧和氟化氢，碳氟氧氢和氟化氢以及碳氢氟二和羟基。由于CHF2OH比CH2FOF稳定，标题基态反应的主要产物是CHF2OH的主要产物。标题反应也可在激发态势能面上发生抽取反应。此反应对碳氢氟二和羟基产物通道有一定责献．
용MP2／6—311G（d，P）방법우화료1D전자태양원자여이불갑완반응세능면상적은정점．용CCSD（T）／6—311＋G（3df，2p）방법대우화득도적결구진행능량정산。연구표명，표제반응적반응궤리시삽입궤리，형성중간체CHF，OH화CH2FOF。용RRKM（Rice-Ramsperger—Kassel—Marcus）이론연구료불동팽당능시경과중간체CHF2OH적산물분지비。CHF2OH적주요분해통도시HF소거화c—O건단렬통도，기주요분해산물시경불탄양화불화경，탄불양경화불화경이급탄경불이화간기。유우CHF2OH비CH2FOF은정，표제기태반응적주요산물시CHF2OH적주요산물。표제반응야가재격발태세능면상발생추취반응。차반응대탄경불이화간기산물통도유일정책헌．
The ground state potential energy surface of O（ID）＋ CH2F： reaction has been studied by using CCSD（T）/6- 311 ＋ G（3df,2p）//MP2/6-311 G （d, p） method. The calculations gave an insertion mechanism of the title reaction. Two intermediates, CHF2 OH and CH2 FOF, formed. The branching ratios of the products formed though CHF2 OH have been carried out by using RRKM （Rice-Ramsperger-Kassel-Marcus） theory at different eollisional energies. The main decomposition channels of CHF2 OH are HF elimination and C-O decomposition channels. The main products of CHF2OH are HFCO ＋ HF, CFOH ＋ HF and CHF2 ＋ OH. Since CHFzOH is more stable than CH2FOF, the main products of the ground state reaction are the main products of CHF2OH. The reaction can also proceed through the abstraction mechanism on the excited-state potential energy surface, which provides some contribution to the CHF2 ＋ OH channel.