Thermodynamic research and its reaction dynamics of dioxins for the gas phase using ab-initio molecular

本文采用从头算分子轨道方法，通过热力学平衡计算和量子化学计算，对二恶英气相反应的热力学和反应动力学进行了研究。本研究有助于分析以下几点：1.用半刚性分子轨道方法和PM 3哈密顿量计算二恶英的热力学参数。2.二苯偶氮二恶英的平衡计算，二苯并呋喃和联苯在C-H-O体系中为气相. 3氧气和氯化氢对二恶英生成影响的热力学观点分解行为4二氧化硫对二恶英生成/分解行为影响的Thaniodynamic观点5铜对二恶英生成反应的催化作用分析第一性原理分子轨道计算6钴催化的高毒性多色二苯并对二酮加成反应的最小能量路径分析用从头算分子轨道计算7多氯苯多相合成多氯联苯基元反应路径的确定8非均相体系中二恶英前体物质氯化反应机理分析本研究阐明了以下几点：（a）二恶英高精度热力学参数的计算;（B）二恶英脱氯获能的真实的操作条件的提出;（c）研究添加抑制剂抑制二恶英的可行性;（d）确定生成反应。这些结果表明，这些学术界和工业界的新知识是建立二恶英抑制/分解技术的重要指标。

In this study, Thermodynamic research and its reaction dynamics of dioxins for the gas phase were analyzed using ab-initio molecular orbital method using thermodynamic equilibrium caloulation and quantum chemistry calculation. This study aided to analyze the following point.1 Calculation of the themodynamic paraieters of dioxins using semi-inperial molecular orbital method with PM3 Hamiltonian.2 Equilibrium calculation of dibenazo-dioxin, dibenzo-furan and bifhenyl for the gas phase in the C-H-O system.3 Thermodynamic viewpoint of the influence of oxygan and hydrogen chloride on dioxins generation/decomposition behavior4 Thaniodynaniic viewfoint of the influence of sulfur dioxide addition on dioxins generation/deccnposition behavior5 Analysis of catalytic effect of copper on PCDDs generation reaction using ab-initio molecular orbital calculation6 Analysis of minimum energy path on high toxic polycolorinated dibenzo-para-dixons gaieration reaction considering cosper catalyst using ad-initio molecular orbital calculation7 Specification of elementary reaction path on polychlorinated biphenyls genoration from polychlorinated benzenes in heterogeneous phase using ab-initio molecular orbital calculation8 Analysis of mechanism on chlorinaticn of dioxin precursor substances in heterogeneous systemIn this study, it has been clarified the follows point (a) Calculation of the high precision thennodynaraic parameters of dioxin, (b) Proposal of real operation condition of capacitating to dioxins decoraposition, (c) investigation of availability for suppression of dioxins using addition of inhibitors and (d) identification of generation reaction. These results are obtained that these new knowledge of scholarly and industrial are important indicator for establishing dioxins inhibition/decomposition technique.