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.
出处
《原子能科学技术》
EI
CAS
CSCD
北大核心
2015年第2期250-254,共5页
Atomic Energy Science and Technology
关键词
氢同位素交换
热力学
从头计算法
hydrogen isotopic exchange
thermodynamics
ab initio
