【摘要】 含铬废物在高温下与空气中氧发生燃烧反应,形成多种铬的氧化物,不同价态铬氧化物的毒性有较大差异,其中六价铬剧毒具有极强的致癌作用.Kashireninov和Fontjn（1998）在B.B.Ebbinghaus（1993,1995）研究基础上。通过热力学平衡分析给出了Cr-O-H-Cl-C燃烧系统中可能的铬氧化化学反应.本文从量子化学角度研究了其中CrO₂OH+O→CrOOH+O₂反应机理。通过Gaussian 98软件在B3LYP/6-311++G（d,p）模型化学水平上,优化得到各反应物质的几何结构、内部反应路径及经过零点能校正后的各驻点能量.采用过渡态理论计算标题反应CrO₂OH+O→CrOOH+O₂在1.01325×10⁵ Pa下反应速率常数为k（T）=4.37×10^-17Texp（-7641.17/T）cm³·mol^-1·s^-1。更多还原

【Abstract】 The reaction mechanism of reaction CrO₂OH+O→CrOOH+O₂ in chromium waste incin- eration was studied with the quantum chemistry method.The geometric structures of reactants,prod- ucts and transition state were optimized and energies of various stable points with zero point energy correction were calculated by the quantum chemical calculation software Gaussian 98 at B3LYP/6- 311++G（d,p）theoretical calculation level .The reaction rate constant was calculated by transition state theory.更多还原