摘要
采用量子化学方法,在MP2（full）/6-311G＊理论水平上研究了碳酸镁热分解的微观机理,优化了反应势能面上各驻点的几何构型,并用频率分析方法和内禀反应坐标（IRC）进行了计算,对过渡态进行了验证。结果得到两条反应路径,利用传统过渡态理论（TST）方法计算了298~1 000 K范围内两条反应路径的速率常数。结果表明,路径R（MgCO3）-IMA1（OCO·MgO）-P（MgO＋CO2）为碳酸镁热分解的主反应通道。
The thermal decomposition mechanism of magnesium carbonate is studied at the MP2（full）/6-311G＊ level.The geometries for reactants,the transition states and the products are completely optimized.All the transition states are verified by the vibration analysis and the internals reaction coordinate（IRC）calculations.Two microscopic pathways are obtained,the kinetic rate constants of two pathways are also obtained by conventional transition state theory.The results indicate that the reaction pathway（R（MgCO3）- IMA1（OCO·MgO）-P（MgO＋CO2））is a primary reaction channel of MgCO3 thermal decomposition.
出处
《辽宁科技大学学报》
CAS
2014年第2期119-123,129,共6页
Journal of University of Science and Technology Liaoning
基金
高等学校博士学科点专项科研基金项目(NO.20102120110001)
关键词
碳酸镁
热分解机理
反应路径
速率常数
magnesium carbonate
thermal decomposition mechanism
reaction path
rate constant
