原子能科学技术Issue(12)：2195-2199,5.DOI:10.7538/yzk.2014.48.12.2195
LiH 和 LiT 与 H2O 反应机理研究
Study on Reaction Mechanisms of LiH and LiT With H2 O
摘要
Abstract
When trace H2 O ,CO2 ,O2 and N2 in hydrogen materials ,physical and chemi‐cal reactions between them may occur ,and the physical quality reduces .Due to the complex reaction process ,it is difficult to obtain the best channel and specific product information from experiments .T herefore ,it is very important to research physical and chemical properties and chemical reaction mechanism theoretically .At the full electron 6‐311G(d) base sets level ,the geometry configurations of intermediates ,transition state and products ,the total energy ,the vibration frequency ,the zero point energy and so on were acquired by the second‐order perturbation method with the help of Gaussian03 software package and Gaussview tool software . The results of calculation show that 6 LiH and 6 LiT have only one reaction channel . T he enthalpy , activation energy and reaction rate constant of the reaction between 6 LiH and H2 O are -156.99 kJ/mol ,8.95 kJ/mol and 3.75 × 1010 (mol・dm -3 )-1/s ,respectively .The enthalpy ,activation energy and reaction rate constant of the reaction between 6 LiT and H2 O are -159.02 kJ/mol ,9.92 kJ/mol and 1.72 × 1010 (mol・dm -3 )-1/s ,respectively .关键词
LiH/LiT/H2 O/反应机理Key words
LiH/LiT/H2 O/reaction mechanism分类
数理科学引用本文复制引用
苟振志,何彬,罗忠辉,喻凤梅..LiH 和 LiT 与 H2O 反应机理研究[J].原子能科学技术,2014,(12):2195-2199,5.基金项目
国家自然科学基金资助项目 （）
