摘要
一水氯化镁热分解反应是一个复杂的过程 ,其中存在很多的化学反应。本文对一水氯化镁分解为无水氯化镁和水的过程进行了理论计算。利用量子化学的从头算法 ,在 6-3 1G(d)基组上 ,对反应过程进行了全优化 ,计算了在 2 98K～ 80 0K温度范围内的等压热容、熵、自由能等热力学数据 ,并通过一元二次项线性回归 ,找出了它们与温度变化的关系式 ,并对结果进行了讨论。
The thermolysis process of MgCl 2·H 2O is a complicated one due to many chemical reactions existing in this process. The thermolysis reaction leading to products of anhydrate magnesium chloride and water was studied in this paper by means of quantum chemistry at HF/6-31G(d) basis set. The thermodynamic properties such as heat capacities,entropies and free enthalpies at temperature 298K-800K were calculated. Results were handled with linear regression analysis, several well-fit equations were obtained. The results were discussed in detail.
出处
《海湖盐与化工》
2001年第5期12-14,20,共4页
Sea-Lake Salt and Chemical Industry
关键词
氯化镁
热分解反应
热力学
从头算法
线性回归分析
Magnesium chloride
Thermolysis
Thermodynamic properties
ab initio
Linear regression analysis
