欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
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。
英文摘要：
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.
同期刊论文项目
同项目期刊论文
Ultrasensitive detection of mercury (II) ions using electrochemical surface plasmon resonance with m
Theoretical Studies of properties and reactions involving mercury species present in combustion flue
Determination of kinetic law for toxic metals release during thermal treatment of model waste in a f
Changes in Char Structure during the Gasifcation of a Victorian Brown Coal in Steam and Oxygen at 80
Mineralogy, chemical composition, and microstructure of ferrospheres in fly ashes from coal combusti
Multi-Monte Carlo approach for general dynamic equation considering simultaneous particle coagulatio
Analysis of four popular Monte Carlo methods for solution of population balances in dispersed system
期刊信息
位置：