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Comparison of trapping sites of anthracene in hexagonal and cubic argon matrices: a molecular dynamics study

Horinek, Dominik and Dick, Bernhard (2000) Comparison of trapping sites of anthracene in hexagonal and cubic argon matrices: a molecular dynamics study. Zeitschrift fuer Physikalische Chemie (Muenchen) 214 (6), pp. 811-822.

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Abstract

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 ...

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Item type:Article
Date:2000
Additional Information (public):CAN 133:163796 22-3 Physical Organic Chemistry 7440-37-1 (Argon) Role: NUU (Other use, unclassified), USES (Uses) (mol. dynamics study comparing of trapping sites of anthracene in hexagonal and cubic argon matrixes); 120-12-7 (Anthracene) Role: PRP (Properties) (mol. dynamics study comparing of trapping sites of anthracene in hexagonal and cubic argon matrixes)
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
2000:514582Other
Keywords:Crystal defects; Energy level; Lattice dynamics; Structural relaxation; Total energy; Trapping (mol. dynamics study comparing of trapping sites of anthracene in hexagonal and cubic argon matrixes); Simulation and Modeling (mol. dynamics, mol. dynamics study comparing of trapping sites of anthracene in hexagonal and cubic argon matrixes); Molecular structure (optimized, mol. dynamics study comparing of trapping sites of anthracene in hexagonal and cubic argon matrixes); anthracene trapping site argon matrix mol dynamics
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:5556
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