Theoretical evaluation of PAH dications properties

Details Theoretical evaluation of PAH dications properties Theoretical evaluation of PAH dications properties

2006-09-25

arxiv.org/abs/astro-ph/0609681v1

Astronomy and Astrophysics

Astrophysics

13 pages, 7 figures, accepted for pubblication in A&A (25/09/06)

Scientific paper

10.1051/0004-6361:20066053

Aims. We present a systematic theoretical study on 40 polycyclic aromatic hydrocarbons dications (PAHs++) containing up to 66 carbon atoms. Methods. We performed our calculations using well established quantum-chemical techniques in the framework of the density functional theory (DFT) to obtain the electronic ground-state properties, and of the time-dependent DFT (TD-DFT) to evaluate the excited\textendash state properties. Results. For each PAH++ considered we computed the absolute visible-UV photo-absorption cross-section up to about 30 eV. We also evaluated their vibrational properties and compared them to those of the corresponding neutral and singly-ionised species. We estimated the adiabatic and vertical second ionisation energy DeltaI through total energy differences. Conclusions. The DeltaI values obtained fall in the energy range 8-13 eV, confirming that PAHs could reach the doubly-ionised state in HI regions. The total integrated IR absorption cross-sections show a marked increase upon ionization, being on the average about two and five times larger for PAHs++ than for PAHs+ and PAHs, respectively. The visible-UV photo-absorption cross-sections for the 0, +1 and +2 charge-states show comparable features but PAHs++ are found to absorb slightly less than their parent neutrals and singly ionized species between ~7 and ~12 eV. Combining these pieces of information we found that PAHs++ should actually be more stable against photodissociation than PAHs and PAHs+,_if_ dissociation tresholds are nearly unchanged by ionization.

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