Exploratory calculations are reported on the structure and energy of anthracene lattices under stress. The calculations, based on atom-atom potentials of the form of 6-exp, indicate that expansion of the lattice in the ab plane, especially along b, may give rise to rotation of anthracene molecules about their long axis. It is suggested that this could result in a new phase which may be stabilized as an embedded region after release of the stress. An attempt is made to relate these deformed regions to the triplet exciton traps generated when anthracene crystals are bent. Relative triplet diffusion rates are calculated for the two phases and their boundary. Triplet diffusion in the new phase is found to be much faster than in the regular crystal, especially in the c′ direction. However, triplet diffusion across the phase boundary is calculated to be slow. These results are compared with triplet trapping data.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry