First Principles Studies of Cis-Trans Photoisomerization Dynamics and Excited States in Ethylene, Stilbene, Azobenzene and TATB

Abstract

In principle, the energy required for electronic excitation may also arise from collisions with one or more nearby molecules. One might suggest an importance of electronic excitation in chemical processes at high temperatures and pressures, such as detonation. This possibility was tested in solid 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) by comparing the pressures required for metalization and detonation. Our results indicate that solid TATB detonates at lower pressures than those required for metalization.