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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

12 Issues per year


IMPACT FACTOR 2016: 1.012

CiteScore 2017: 1.08

SCImago Journal Rank (SJR) 2017: 0.495
Source Normalized Impact per Paper (SNIP) 2017: 0.495

Online
ISSN
2196-7156
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Volume 214, Issue 6

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Comparison of Trapping Sites of Anthracene in Hexagonal and Cubic Argon Matrices: a Molecular Dynamics Study

D. Horinek / B. Dick
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.2000.214.6.811

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 fcc 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 fcc host structure.

About the article

Published Online: 2009-09-25

Published in Print: 2000-06-01


Citation Information: Zeitschrift für Physikalische Chemie, Volume 214, Issue 6, Pages 811–, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2000.214.6.811.

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