THEORETICAL STUDIES OF PROTON-TRANSFER REACTIONS .3. REACTIONS OF HYDRIDE ION WITH AMMONIA AND METHANE

The results of ab initio computations of the potential energy surfaces for the reactions of hydride ion with ammonia and with methane molecules, to form hydrogen molecule and amide, and methide ions, respectively, are described. The potential surfaces and electron density shifts for these reactions are quite similar to those found for the reactions of hydrogen fluoride and of water molecules with hydride ion. They are in distinct contrast to the results found for the classical reactions of hydrogen molecule with either hydride ion or hydrogen atom. No barriers to reactions are found in the present calculations. © 1968, American Chemical Society. All rights reserved.