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Molecular Dynamics Simulations of Site Geometries of Anthracene in an Argon Matrix

Fraenkel, Ruchama, Schweke, Danielle, Haas, Yehuda, Molnar, Ferenc, 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.

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Abstract

Two different mol. dynamics-based models are compared with respect to their ability to predict the no. and the distribution of trapping sites of a mol. in a rare-gas matrix. The two approaches are applied to the same problem: anthracene mols. trapped in an argon matrix. Both methods give a small no. of trapping sites with similar structures, but the distributions of sites in each model are ...

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Item type:Article
Date:2000
Additional Information (public):CAN 132:307891 22-2 Physical Organic Chemistry 7440-37-1 (Argon) Role: NUU (Other use, unclassified), USES (Uses) (mol. dynamics simulations of site geometries of anthracene in an argon matrix); 120-12-7 (Anthracene) Role: PEP (Physical, engineering or chemical process), PRP (Properties), PROC (Process) (mol. dynamics simulations of site geometries of anthracene in an argon matrix)
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number:
ValueType
2000:198529Other
Keywords:Trapping (mol. dynamics simulations of site geometries of anthracene in an argon matrix); Simulation and Modeling (mol. dynamics, mol. dynamics simulations of site geometries of anthracene in an argon matrix); simulation dynamics trapping site geometry argon matrix anthracene
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Partially
Item ID:5545
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