CAJ | 학술논문

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 M Pa和283.2～373.2 K的反应条件下，HD‐H2 O体系平衡常数的计算值与实验值间相对偏差小于6％。
본문채용양자화학종두계산법대경동위소분자급상응적경동위소수분자진행료궤하결구우화화진동빈솔계산，득도료6충경‐수동위소교환체계적열역학함수화기상반응평형상수。연구결과표명：평형상수적이론계산치여실험결과문합，재0.1 M Pa화283.2～373.2 K적반응조건하，HD‐H2 O체계평형상수적계산치여실험치간상대편차소우6％。
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‐H2 O isotopic reaction agree well with existing literature data within a reasonable relative deviation of less than 6% under the condi‐tions of 283.2‐373.2 K and 0.1 M Pa .