Molecular interactions of TATB clusters

Electronic structure calculations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) clusters are presented. The calculated gas phase structures of TATB are close to the experimental crystal structures. Two isomers of the TATB dimer are considered. One resembles the structures found experimentally for the A–B sheet of the molecular crystal. The other, a stacked ring (‘C’) configuration, yields an eclipsed structure, while the crystal data suggest two rings displaced relative to each other. Electron correlation effects are of greater importance for the stacked C-dimer than the planar AB-dimer. Furthermore, many-body contributions to the total interaction energy are found to be of limited importance.