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.
出处
《燃烧科学与技术》
EI
CAS
CSCD
北大核心
2007年第5期427-430,共4页
Journal of Combustion Science and Technology
基金
国家自然科学基金(50606013
90410017)
国家重点基础研究发展计划(973)资助项目(2006CB200304
2006CB705806)
教育部重大科技资助项目(306012)
关键词
烟气
铅
量子化学
基组
flue gas
Pb
quantum chemistry
basis set
