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．
英文摘要：
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.
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
位置：