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Molecules 2018, 23(7), 1593; https://doi.org/10.3390/molecules23071593

A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation

1
Chongqing Key Laboratory of Big Data for Bio Intelligence, Chongqing University of Posts and Telecommunications, Chongqing 40065, China
2
Department of Physical Sciences, Nicholls State University, P.O. Box 2022, Thibodaux 70310, LA, USA
*
Authors to whom correspondence should be addressed.
Received: 29 May 2018 / Revised: 23 June 2018 / Accepted: 28 June 2018 / Published: 30 June 2018
(This article belongs to the Special Issue Theoretical Investigations of Reaction Mechanisms)
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Abstract

A deactivation channel for laser-excited 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) was studied by semiclassical dynamics. Results indicate that the excited state resulting from an electronic transition from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular mrbital (LUMO) is deactivated via pyramidalization of the activated N atom in a nitro group, with a lifetime of 2.4 ps. An approximately 0.5-electron transfer from the aromatic ring to the activated nitro group led to a significant increase of the C–NO2 bond length, which suggests that C–NO2 bond breaking could be a trigger for an explosive reaction. The time-dependent density functional theory (TD-DFT) method was used to calculate the energies of the ground and S1 excited states for each configuration in the simulated trajectory. The S1←S0 energy gap at the instance of non-adiabatic decay was found to be 0.096 eV, suggesting that the decay geometry is close to the conical intersection. View Full-Text
Keywords: semiclassical dynamic; TD-DFT; nonradiative deactivation; vibrational relaxation; charge transfer; energetic materials; TATB semiclassical dynamic; TD-DFT; nonradiative deactivation; vibrational relaxation; charge transfer; energetic materials; TATB
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Zhang, W.; Sang, J.; Cheng, J.; Ge, S.; Yuan, S.; Lo, G.V.; Dou, Y. A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation. Molecules 2018, 23, 1593.

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