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

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

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 (L...

Full description

Bibliographic Details
Main Authors: Wenying Zhang, Jian Sang, Jie Cheng, Siyu Ge, Shuai Yuan, Glenn V. Lo, Yusheng Dou
Format: Article
Language:English
Published: MDPI AG 2018-06-01
Series:Molecules
Subjects:
semiclassical dynamic
TD-DFT
nonradiative deactivation
vibrational relaxation
charge transfer
energetic materials
TATB
Online Access:http://www.mdpi.com/1420-3049/23/7/1593

Internet

http://www.mdpi.com/1420-3049/23/7/1593

Similar Items