摘要
基元反应的反应速率常数是研究痕量元素动力学模型的关键参数,但目前人们对于反应速率常数的研究寥寥无几,多数的研究结果都是几个温度点上的反应速率常数,然而现实中的反应多数并不是在某个温度点上进行的。利用量子化学软件Gaussian以及Gaussview对Hg的两个典型基元反应所涉及的分子进行构型和优化的基础上,应用量子化学软件Khimera分别对两个基元反应的反应速率常数值在连续温度变化区间(200 K-2 000 K)进行计算,计算结果与相关文献对比,吻合度较高。研究结果表明,应用量子化学理论并借助量子化学软件Khimera对Hg等有毒痕量金属元素基元反应的反应速率常数进行研究是有效可行的。
Reaction rate constants are critical factors for chemical kinetic model of trace elements, but there are few studies on it to date. Most of them concentrated on the reaction rate constants which were from single point temperature ; however, real chemical reaction processes are not on a point. The geometry optimizations of mole- cules, which are connected with the two reactions we studied, were firstly made by the quantum chemistry MP2 method at SDD basis function level. Meanwhile enthalpy, Gibbs free energy and frequencies are obtained. Fur- thermore, reaction rate constants are calculated in the temperature range from 200 K to 2 000 K, neither from experimental data nor by estimated, but directly from quantum chemistry software-Khimera （using transition state theory）. Contrasting with the literature, present results are consistent with them. The results of this study indicates that the soflware-Khimera, using quantum chemistry theory, is an effective means for investigating re- action rate constants of trace element mercury and so on.
出处
《东北电力大学学报》
2012年第6期59-62,共4页
Journal of Northeast Electric Power University
基金
东北电力大学博士基金(BSJXM-2010007)
国家自然科学基金(50876018)
作者简介
柏静儒（1973-），女，吉林省长岭市人，东北电力大学能源与动力工程学院副教授，博士，主要研究方向：油页岩综合利用．
