LiD与H<SUB>2</SUB>O反应机理及动力学

LiD与H₂O反应机理及动力学

摘要: 在6-311G（d）水平下，采用微扰理论的MP2方法，研究了LiD与H2O的反应。结果表明，反应存在两个通道：LiD+H2O→LiOH+HD（R1）；LiD+H2O→LiOD+H2（R2）。298 K下，两通道的势垒高度分别为9.31和195.08 kJ/mol，反应速率常数分别为1.88×1010和3.74×10－26（mol•dm－3）－1•s－1。

Abstract: The reaction of LiD with H2O was investigated by disturbation theory at the MP2/6-311G(d) level. Two channels were identified: LiD+H2O→LiOH+HD (R1); LiD+H2O→LiOD+H2 (R2). The energy barriers are 9.31 and 195.08 kJ/mol, the rate constants are 1.88×1010 and 3.74×10－26 (mol•dm－3)－1•s－1 for R1 and R2, respectively.