The electronic structure of ionised molecules—VIII: Ethylamine

Abstract

Abstract Wavefunctions for the [C 2 H 5 NH 2 ] + ˙ ion in its electronic ground state have been calculated by two variants of the CNDO method. The potential energy surface, the reaction paths, the charge distribution and the overlap populations have been calculated as functions of the internuclear distances in order to elucidate the fragmentation mechanism. The results are compared with the description given by other methods in current use, namely the mechanistic approach and the Hirofa method. The reliability and limitations of the three methods are discussed.