The Stability of C6H+26: The Implication for Polycyclic Aromatic Hydrocarbon Dications

Details The Stability of C6H+26: The Implication for Polycyclic Aromatic Hydrocarbon Dications The Stability of C6H+26: The Implication for Polycyclic Aromatic Hydrocarbon Dications

Jul 2004

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2004apj...609.1192r&link_type=abstract

The Astrophysical Journal, Volume 609, Issue 2, pp. 1192-1196.

Astronomy and Astrophysics

Astronomy

5

Astrochemistry, Ism: Molecules, Molecular Processes

Scientific paper

The fragmentation pathways of C6H+26 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.

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