Theoretical Investigation of the Reaction of Ce~+ with Water in the Gas Phase: Density Functional Theory Calculations

摘要

The importance of rare earth elements is growing in many areas, especially chemical catalysis,metallurgyand industrial field. Accordingly, gas-phase reactions of various organic compounds with lanthanide cations have been extensively investigated by spectroscopic experiments and computational studies for decades. Among these molecular systems, H2O as the simplest molecule having the O-H bond, serves as a good model to understand the O-H bond activation by lanthanide cations. For example, the reactions of H2O with many metal mono-cations have been plentifully investigated experimentally and theoretically.