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Zusammenfassung
Geometries and energies for possible trapping sites of anthracene (I) in hexagonal closed-packed (hcp) Ar matrixes were calcd. and compared to corresponding trapping sites calcd. for the fcc. Ar host. The random-search method (RSM) was applied, which combines statistical and mol. dynamics (MD) components in the generation of initial geometries and their relaxation. A total of 1322 runs yielded 12 ...
Zusammenfassung
Geometries and energies for possible trapping sites of anthracene (I) in hexagonal closed-packed (hcp) Ar matrixes were calcd. and compared to corresponding trapping sites calcd. for the fcc. Ar host. The random-search method (RSM) was applied, which combines statistical and mol. dynamics (MD) components in the generation of initial geometries and their relaxation. A total of 1322 runs yielded 12 unique site structures. In none of the hcp structures was the I mol. located in the [111]-plane of the host crystal, in contrast to the situation found for the fcc. host structure.
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