Long-lived neutral H2 in hydrogen migration within hydrocarbon dication

Abstract

First principles molecular dynamics calculations of energized CH3NH2+2 and CH3CH2+3 are performed to examine whether the formation of a long-lived neutral H2 moiety identified in CH3OH in our previous study [Nakai et al., J. Chem. Phys. 139, 181103 (2013)] is a phenomenon commonly identified in energized hydrocarbon dications. A neutral H2 moiety generated within a doubly charged parent ion is considered to play a crucial role in the hydrogen scrambling process in CH3CH2+3, leading eventually to the ejection of H+3.