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- W2110561673 abstract "Abstract 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." @default.
- W2110561673 created "2016-06-24" @default.
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- W2110561673 date "2003-06-01" @default.
- W2110561673 modified "2023-10-17" @default.
- W2110561673 title "Molecular interactions of TATB clusters" @default.
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- W2110561673 doi "https://doi.org/10.1016/s0009-2614(03)00727-9" @default.
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