Rate Constant Computation on Some Elementary Reactions of Hg during Combustion
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.
Reaction rate constant Trace element Quantum chemistry Khimera
Wang Qing Yang Bo-wen Bai Jing-ru
Institute of Energy and Power Engineering,Northeast Dianli University,Jilin 132012,China
国际会议
The 7th International Symposium on Coal Combustion(第七届国际煤燃烧学术会议)
哈尔滨
英文
125-128
2011-07-19（万方平台首次上网日期，不代表论文的发表时间）