Horinek, Dominik and Dick, Bernhard (2000) Comparison of trapping sites of anthracene in hexagonal and cubic argon matrices: a molecular dynamics study. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 214 (6). pp. 811-822. ISSN 0942-9352
Full text not available from this repository.Abstract
Geometries and energies for possible trapping sites of anthracene in hexagonal closed packed (hcp) argon matrices have been calculated and compared to corresponding trapping sites calculated for the face centered cubic fee argon host. The random search method (RSM) has been applied which combines statistical and molecular 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 them the anthracene is located in the {111}-plane of the host crystal, in contrast to the situation found for the fee host structure.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | RARE-GAS SOLIDS; FLUORESCENCE; MD simulation; matrix isolation; anthracene; sites; fcc; hcp |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Dominik Horinek Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 31 May 2022 10:17 |
| Last Modified: | 31 May 2022 10:17 |
| URI: | https://pred.uni-regensburg.de/id/eprint/43071 |
Actions (login required)
 |
View Item |
