The research progress of quantum chemical kinetics on trace element Pb

The law of the formation and migration of toxic chemical substances is revealed. Ab initio molecular orbital methods are employed to study the reaction mechanisms of the oxidation of Pb with different oxidants. Knowledge of Pb kinetic mechanism is imperative for the research of predicting Pb transformation. Chemical reactions between the products of trace element Pb and other substances are studied by using the quantum chemistry MP2 method at SDD basis. The geometry conformations of reactions, intermediates, transitions states and products have been constructed and optimized by using chemical software Gaussian. The rate constant of Pb can be calculated based on transition state theory (TST) directly by using quantitative software Khimera. The results show that quantum chemistry is an effective means for investigating kinetic mechanism of Pb interaction with combustion generated flue gas.