A b i n i t i o molecular orbital study of the catalytic exchange reaction between hydrogen and sodium amide

Abstract

An ab initio MO–SCF study of the reaction pathway of the catalytic exchange between NaNH2 and HD is presented. The results compare quite well with previous studies of the kinetics of the ammonia–deuterium exchange reaction with homogeneous alkali amide catalysts, which is a process used for the production of heavy water. The capacity of the amide to effectively lower the activation barrier for the HD scission is evidenced from this study. A parallel study of the same reaction using the nonempirical pseudopotential method is also carried out in order to show the value and deficiencies of this alternative approach vis-à-vis the all-electron results.