本文用量子化学从头计算MP2方法,在SDD基组水平上研究了煤燃烧过程中Pb与HCl、Cl2在高温条件下两个反应的微观机理,通过优化得到反应物、过渡态,中间体和产物的几何构型.在同一水平上计算能量,同时进行零点能校正,并以此能量计算活化能和反应热效应.采用经典过渡态理论计算反应速率常数.计算结果与相关文献进行了比较,结果比较吻合,表明采用量子化学研究铅等痕量元素与气体反应的机理和动力学参数、热力学参数是可行的.
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