|
| Qualitative Effects of Ultraviolet Light on PETN Based on TDDFT |
| |
| View Full Text View/Add Comment Download reader |
| DOI：10.7643/issn.1672-9242.2022.12.008 |
| KeyWord:PETN ultraviolet TDDFT absorption spectrum molecular stability excited state |
| Author | Institution |
| ZHANG Bao-sen |
School of Environmental and Safety Engineering, North University of China, Taiyuan, , China |
| ZHANG Shu-hai |
School of Environmental and Safety Engineering, North University of China, Taiyuan, , China |
| GOU Rui-jun |
School of Environmental and Safety Engineering, North University of China, Taiyuan, , China |
| CHEN Ya-hong |
School of Environmental and Safety Engineering, North University of China, Taiyuan, , China |
| ZHU Shuang-fei |
School of Environmental and Safety Engineering, North University of China, Taiyuan, , China |
| MA Kun |
Shaanxi Applied Physics-chemistry Research Institute, Xi'an , China |
|
| Hits: |
| Download times: |
| Abstract: |
| The work aims to study the stability degradation mechanism of PETN explosives under the action of ultraviolet light. Based on the TDDFT (time-dependent density functional) theory, 50 excited states of PETN molecules at the pbe1pbe/6-311G level were calculated and the ultraviolet absorption spectrum was drawn according to the calculation results, and the excitation characteristics of the three excited states of the maximum absorption peak (the total contribution rate of the three excited states of S9, S10, and S11 to the maximum absorption peak was 97.31%) were analyzed by the hole-electron method. These three excited states were set as the research objects to study the Mayer and Laplace bond orders of PETN molecules' weak bond after absorbing specific ultraviolet light. Finally, the electron transfer of PETN molecules excited to the excited states were described based on the IFCT (Interfragment Charge Transfer) method. The maximum absorption peak position of the PETN ultraviolet absorption spectrum calculated in this work was 186.6 nm, which was less than 8.4 nm of the absorption peak measured in experiment. Among the three excited states that contributed the most to this absorption peak, the S9 state had the highest contribution of 48.27%, and the other two excited states S10 and S11 were degenerate states with the same contribution of 24.52%. According to the results of the hole-electron analysis, all the three excited states had the characteristics of overall excitation and partial charge transfer. When the PETN molecules absorbed ultraviolet light of a specific wavelength (187.00 nm and 186.92 nm) and then was excited to the corresponding excited state, the Mayer and Laplace bond orders at O—NO2 bonds decreased. The IFCT analysis shows that the change of Mayer bond order is guided by the change from n→Pi on O—NO2. This effect may reduce the stability of PETN molecules. |
| Close |
|
|
|