The fragmentation pathways of C6H6+2 are studied using density functional theory. All of the transition states that were found, excluding the rearrangement to the C5v structure, are significantly above the six-membered ring structure. This is consistent with the soft ionization experiments that find mostly dication production instead of fragmentation. Since the C5v structure is probably of limited importance for multiple-ring polycyclic aromatic hydrocarbons, the computed barriers suggest that Coulomb explosion is not a significant channel under most astrophysical conditions, and therefore, the dications are long-lived and should be considered in modeling of the interstellar medium.
The stability of C6H6+2: the implication for polycyclic aromatic hydrocarbon dications
ROSI, Marzio;
2004
Abstract
The fragmentation pathways of C6H6+2 are studied using density functional theory. All of the transition states that were found, excluding the rearrangement to the C5v structure, are significantly above the six-membered ring structure. This is consistent with the soft ionization experiments that find mostly dication production instead of fragmentation. Since the C5v structure is probably of limited importance for multiple-ring polycyclic aromatic hydrocarbons, the computed barriers suggest that Coulomb explosion is not a significant channel under most astrophysical conditions, and therefore, the dications are long-lived and should be considered in modeling of the interstellar medium.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
