摘要
应用量子化学理论的不同方法和典型ECP基组分别计算含汞燃烧烟气中分子的几何结构和反应的焓变及熵变,并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QCISD方法/Stevens基组的组合最好,其次为B3PW91方法/Stevens基组、B3LYP方法/Stuttgart RSC1997基组。研究结果为进一步应用量子化学方法计算汞相关反应的动力学参数奠定基础。
The geometry optimizations of molecular, heat of reactions and change of entropy were calculated by different levels of quantum chemistry theory and typical ECP basis sets for combustion tiue gas containing mercury system. The calculating results were compared with the NIST experimental results in order to validate the quantum mechanical method and basis set combination. The results show that the most accurate combination is QCISD/Stevens, the second one is B3PW91/Stevens, and the third one is B3LYP/Stuttgart RSC 1997. The results provide a base for investigating kinetic mechanism of mercury interaction with combustion-generated flue gas by quantum chemistry.
出处
《工程热物理学报》
EI
CAS
CSCD
北大核心
2007年第3期519-521,共3页
Journal of Engineering Thermophysics
基金
国家自然科学基金(No.90410017No.50606013)
973资助项目(No.2006CB200304)
教育部重大科技资助项目(No.306012)
关键词
烟气
汞
量子化学
基组
flue gas
mercury
quantum chemistry
basis set
作者简介
刘晶（1974-），女，辽宁大连人，讲师，博士生，主要从事燃烧污染与防治方面的研究。
