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Theoretical Study On Vibronic Interactions And Photophysics Of Low-lying Excited Electronic States Of Polycyclic Aromatic Hydrocarbons
| Content Provider | Semantic Scholar |
|---|---|
| Author | Samala, Nagaprasad Reddy Mahapatra, Souvik |
| Copyright Year | 2014 |
| Abstract | Polycyclic aromatic hydrocarbons (PAHs), in particular, their radical cation (PAH), have long been postulated to be the important molecular species in connection with the spectroscopic observationsa in the interstellar medium. Motivated by numerous important observations by stellar as well as laboratory spectroscopists, we undertook detailed quantum mechanical studies of the structure and dynamics of electronically excited PAH in an attempt to establish possible synergism with the recorded datab. In this study, we focus on the quantum chemistry and dynamics of the doublet ground (X) and low-lying excited (A, B and C) electronic states of the radical cation of tetracene (Tn), pentacene (Pn), and hexacene (Hn) molecule. This study is aimed to unravel photostability, spectroscopy, and time-dependent dynamics of their excited electronic states. In order to proceed with the theoretical investigations, we construct suitable multistate and multimode Hamiltonian for these systems with the aid of extensive ab initio calculations of their electronic energy surfaces. The diabatic coupling surfaces are derived from the calculated adiabatic electronic energies. First principles nuclear dynamics calculations are then carried out employing the constructed Hamiltonians and with the aid of time-independent and timedependent quantum mechanical methodsc. We compared our theoretical results with available photoelectron spectroscopy, zero kinetic energy photoelectron (ZEKE) spectroscopy and matrix isolation spectroscopy (MIS) results. A peak at 8650 Å in the B state spectrum of Tn is in good agreement with the DIB at 8648 Å observed by Salama et al. Similarly in Pn, a peak at 8350 Å can be correlated to the DIB at 8321 Å observed by Salama et al. |
| Starting Page | 1 |
| Ending Page | 1 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.15278/isms.2014.RA11 |
| Alternate Webpage(s) | https://www.ideals.illinois.edu/bitstream/handle/2142/50849/RA11_Abstract.pdf?isAllowed=y&sequence=3 |
| Alternate Webpage(s) | https://doi.org/10.15278/isms.2014.RA11 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
