Fraenkel, Ruchama and Schweke, Danielle and Haas, Yehuda and Molnar, Ferenc and Horinek, Dominik and Dick, Bernhard (2000) Molecular dynamics simulations of site geometries of anthracene in an argon matrix. JOURNAL OF PHYSICAL CHEMISTRY A, 104 (16). pp. 3786-3791. ISSN 1089-5639
Full text not available from this repository.Abstract
Two different molecular dynamics-based models are compared with respect to their ability to predict the number and the distribution of trapping sites of a molecule in a rare-gas matrix. The two approaches are applied to the same problem: anthracene molecules trapped in an argon matrix. Both methods give a small number of trapping sites with similar structures, but the distributions of sites in each model are different. In all stable sites, the molecule was found to lie on either the {001} or the {111} plane of the crystalline argon. We propose a structure for the most stable site in which anthracene lies in the 6 substitutional site in the {001} plane.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | QUANTUM 3-DIMENSIONAL CALCULATIONS; RARE-GAS MATRICES; INTERMOLECULAR VIBRATIONS; VAN; AR; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | 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: | 10 May 2022 13:31 |
| Last Modified: | 10 May 2022 13:31 |
| URI: | https://pred.uni-regensburg.de/id/eprint/42564 |
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