CH_3SCH_3与CH_nF_(3-n)(n=0～3)吸氢反应的直接动力学研究  

The direct dynamics of hydrogen absorption reaction of CH_3SCH_3 and CH_nF_(3-n)(n=0～3)

作　　者：史朝辉[1] 

机构地区：[1]山西潞安职业技术学院,山西长治046204

出　　处：《佳木斯教育学院学报》2011年第6期224-224,226,共2页Journal of Jiamusi Education Institute

摘　　要：利用密度泛函方法(B3LYP)在6-311+G(d,p)基组水平上研究了CH3SCH3与CHnF3-n(n=0～3)吸氢反应的微观动力学机理,在QCISD(T)/6-311G(d,p)//B3LYP/6-311+G(d,p)+ZPE水平上进行了单点能校正,并利用Polyrate 8.2程序计算了各反应在200～3000K温度区间内的速率常数kTST、kCVT和kCVT/SCT,此外运用酸碱软硬度理论解释了随着甲基自由基逐步被F取代,速率常数不呈规律性变化的原因。Using density functional theory(B3LYP) in the 6-311 + G(d,p) to study microscopic dynamics mechanism of hydrogen absorption reaction of the CH3SCH3 and CHnF3-n(n=0～3),in the QCISD(T)/6-311G(d,p)//B3LYP/6-311+G(d,p)+ZPE to give a single-point energy correction,and using Polyrate 8.2 program to calculate the various reactions of the rate constant kTST、kCVT 和kCVT/SCT in the range of 200 to 3000 K temperature,in addition,to use acid-base hardness theory to explain the reasons of gradually replaced by F,the rate constant is not regularly change.

关 键 词：CH3SCH3 CHnF3-n(n=0~3) 吸氢反应 直接动力学 硬度 

分 类 号：O64[理学—物理化学]