【摘要】 本文用量子化学密度泛函UB3LYP方法,在6-311++G**基组水平上研究了含铬固体废物焚烧过程中CrOH+H→CrO+H2的微观反应机理。在相同理论水平上用内禀反应坐标理论(IRC)对最小能量途径进行计算,并进行了详细的讨论。分别计算了正、逆反应的活化能。采用经典过渡态理论计算了正、逆反应的反应速率常数。更多还原

【Abstract】 The reaction CrOH+H→CrO+H2 existed in the chromium-containing waste incineration process has been studied at the UB3LYP/6-311++G** theory level of quantum chemistry. The minimum-energy path was calculated by the intrinsic reaction coordinate theory (IRC) at the above theory level, then the reaction path along the IRC was discussed. The forward and reverse reaction potential barriers were also calculated, respectively. The forward rate constants and the reverse rate constants were obtained by the traditional transition-state theory.更多还原