氢-水同位素交换反应热力学理论研究  

Thermodynamics Study on Hydrogen and Water Isotopic Exchange Reaction

作　　者：钟正坤[1] 张莉[2] 孙颖[1] 朱正和[2] 陈银亮[1] 

机构地区：[1]中国工程物理研究院核物理与化学研究所,四川绵阳621900 [2]四川大学原子分子物理研究所,四川成都610065

出　　处：《原子能科学技术》2015年第2期250-254,共5页Atomic Energy Science and Technology

摘　　要：本文采用量子化学从头计算法对氢同位素分子及相应的氢同位素水分子进行了几何结构优化和振动频率计算,得到了6种氢-水同位素交换体系的热力学函数和气相反应平衡常数。研究结果表明：平衡常数的理论计算值与实验结果吻合,在0.1 MPa和283.2-373.2K的反应条件下,HD-H2O体系平衡常数的计算值与实验值间相对偏差小于6%。Thermochemical quantities and equilibrium constants for six isotopic exchange reactions between hydrogen and water vapor were obtained through the geometrical optimization and vibration frequency calculations by ab initio.The results show that the calculated equilibrium constants of HD-H2O isotopic reaction agree well with existing literature data within a reasonable relative deviation of less than 6% under the conditions of 283.2-373.2Kand 0.1 MPa.

关 键 词：氢同位素交换 热力学 从头计算法 

分 类 号：TL278[核科学技术—核燃料循环与材料] TQ131.11[化学工程—无机化工]