Abstract
The two-body dissociation of the dications formed after double ionization of the smallest conjugated
diene, the 1,3-butadiene, C4H6, is studied using the coincidence time-of-flight technique and
quantum chemistry calculations. The dication was formed by ion-impact ionization using energetic
Xe3+ projectiles. Our results show that butadiene dication has a high propensity of neutral particle
emission (H/H2/C2H2) prior to two-body dissociation leading to two singly charged fragments.
The asymmetric two-body breakup, after the emission of neutral fragments from parent butadiene
dication, is observed to be ≈200% more likely than the asymmetric two-body breakup of intact butadiene
dication. Evidence is recorded for formation of multiple structures for the several different
precursor dications formed after loss of neutral particles, which is indicative of the strong role of
hydrogen scrambling. The internal energy dependence and time evolution of the interplay between
neutral particle emission, hydrogen scrambling and hydrogen migration is explored using ab-initio
molecular dynamics simulations to support the experimental observations.
Supplementary materials
Title
Supplementary Information: Hydrogen scrambling and high propensity of multiple neutral emission from 1,3-butadiene dication
Description
Experimental and theoretical details, ab-initio Molecular Dynamics exploration, timescales of H-migration, symmetric and asymmetric C-C bond breaking, internal energy dependent H/H2 emissions
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