P2.125 — Time Dependent Density Functional Theory Studies on Polycyclic Aromatic Hydrocarbons Containing Five Membered Rings

Date & Time

Aug 10th at 6:00 PM until 6:00 PM




Rating ( votes)

Author(s): Mark Hammonds3, Mridusmita Buragohain1, Amit Pathak1, Peter Sarre2

Institution(s): 1. Tezpur University, 2. University of Nottingham, 3. University of Tokyo

Since the confirmation of fullerenes in both circumstellar and interstellar environments, renewed interest has been taking into the formation and destruction processes which fullerenes may undergo, and their relation to polycyclic aromatic hydrocarbons (PAHs) and other interstellar molecular species. This study presents Time Dependent Density Functional Theory (TDDFT) studies on PAHs containing five membered rings, which may be considered to be molecular fragments of fullerenes. Calculated spectra are presented and discussed in terms of the potential for identifying active fullerene chemistry in circumstellar and/or interstellar environments.