Rate Constant Computation on Some Elementary Reactions of Hg during Combustion

摘要

The geometry optimizations of reactants,products and transition states were made by the quantum chemistry MP2 method at the SDD basis function level for Hg,and 6-311++G(3df,3pd) for others. The properties of stable minimums were validated by vibration frequencies analysis.Furthermore, the microcosmic chemical reaction mechanisms of reactions were investigated by ab initio calculations of quantum chemistry.On the basis of the geometry optimization,reaction rate constants within 298-2000K are calculated neither from experimental data nor by estimated,but directly from Quantum Chemistry software-Khimera.