CH3F与O（^3P）反应机理的量子化学研究  

Quantum Chemistry Study on the Reaction Mechanism of CH_3F with O（~3P）

作　　者：冯丽霞[1] 郑慧敏[1] 左玉[1] 

机构地区：[1]太原师范学院化学系,山西太原030031

出　　处：《太原师范学院学报（自然科学版）》2010年第2期90-95,共6页Journal of Taiyuan Normal University:Natural Science Edition

摘　　要：用量子化学从头算MP2/6-311G(d,p)方法研究了CH3F与O(3P)反应的反应机理.在QCISD(T)/6-311G(d,p)水平上精确计算了各反应物种的能量.结果表明,标题反应共存在4类反应5个反应通道,分别为抽提氢反应、抽提氟反应、消氟化氢反应和消氢反应,抽提氢反应为主反应通道.Ab initio calculation MP2/6-311G（d,p） is used to study the reaction mechanism of CH3F with O（3P）.The single-point energies are further calculated at the QCISD（T）/6-311G（d,p） level.It is shown that the title reaction owns four types of reactions including five reaction channels.They are the hydrogen abstraction reaction,the fluorine abstraction reaction,the HF elimination reaction and the hydrogen elimination reaction.The hydrogen abstraction reaction is the dominant channel.

关 键 词：CH3F 抽提氢反应 抽提氟反应 消氟化氢反应 消氢反应 QCISD(T)/6-311G(d p)//MP2/6-311G(d p) 

分 类 号：O641[理学—物理化学]