HNCS与NO反应机理的理论研究  

Computational Investigation on the Reaction Mechanism of HNCS with NO

作　　者：王永[1] 

机构地区：[1]山东滨化滨阳燃化有限公司,山东滨州251800

出　　处：《山东工业技术》2013年第9期132-133,109,共3页Journal of Shandong Industrial Technology

摘　　要：本文采用密度泛函理论B3LYP方法,在6-31+G(d,p)基组水平上系统研究了HNCS与NO自由基的反应机理。全参数优化了反应过渡态、中间体的几何构型,并通过振动分析对过渡态结构进行了确认,采用MP2方法对各驻点进行了单点能校正,得出了各步反应的反应能垒和反应热。结果表明HNCS与NO自由基的反应有三种通道,通道1生成产物HNNO和CS;通道2生成产物HNN和COS;通道3生成产物为HN,CS和NO。通过对反应能垒和反应热的比较,得出反应通道2为主反应通道。The mechanism of HNCS with NO was investigated by the density function theory. The geometric structures of all the reactants, transition states, and products were fully optimized at the B3LYP level with basis set 6-31G （d,p） in the gas phase. The intrinsic reaction coordinate paths （IRC） were also traced to confirm that each transition state is directly connected with two associated minima on the potential energy profile. The energies of all species were further calculated with MP2 method. The results show that the reaction of HNCS with NO involves three channels. By the energy barriers and thermodynamic quantities comparison, the second channel in which the HNN and COS are produced is the dominant one.

关 键 词：HNCS NO 反应机理 

分 类 号：O643.12[理学—物理化学]