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Molecules, Vol. 23, Pages 1593: A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation

Molecules, Vol. 23, Pages 1593: A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation

Molecules doi: 10.3390/molecules23071593

Authors: Wenying Zhang Jian Sang Jie Cheng Siyu Ge Shuai Yuan Glenn V. Lo Yusheng Dou

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.

Authors:   Zhang, Wenying ; Sang, Jian ; Cheng, Jie ; Ge, Siyu ; Yuan, Shuai ; Lo, Glenn V.; Dou, Yusheng
Journal:   Molecules
Volume:   23
edition:   7
Year:   2018
Pages:   1593
DOI:   10.3390/molecules23071593
Publication date:   30-Jun-2018
Facts, background information, dossiers
  • molecules
  • Glenn
  • excited states
  • Energy
  • electron transfer
  • density functional theory
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