Long-Lived Neutral H$_{2}$ in Hydrogen Migration Within Hydrocarbon Dication

Abstract

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