作　　者： ; ; ;

机构地区： 华中科技大学能源与动力工程学院煤燃烧国家重点实验室

出　　处： 《燃烧科学与技术》 2007年第5期427-430,共4页

摘　　要： 应用量子化学从头计算和密度泛函理论的不同方法和有效核势基组,对含铅燃烧烟气中分子的几何结构、反应的焓变及熵变进行了计算。将计算结果与美国国家标准技术局的实验数据相比较,以验证量子化学计算所用的理论水平和基组的有效性.结果表明,B3PW91方法/Stevens基组组合最好,其次为B3LYP方法/Stevens基组和QCISD方法/Stevens基组组合。 The geometry optimizations of molecular, heat of reactions and change of entropy were calculated by performing ab initio method, density functional theory of quantum chemistry at different levels and typical effect core potential basis sets for combustion flue gas containing Pb system. The calculating results were compared with the experimental results of the US National Institute of Standards and Technology （NIST） in order to validate the quantum mechanical method and basis set combination. The results show that the most accurate combination is B3PW91/Stevens; the second one is B3LYP/Stevens, and the third one is QCISD/Stevens.

关 键 词： 烟气 铅 量子化学 基组

领　　域： [动力工程及工程热物理]