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Spectral shifts and helium configurations in 4HeN–tetracene clusters

J. Chem. Phys. 131, 124514 (2009); doi:10.1063/1.3236386

Published 29 September 2009

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Heather D. Whitley,1,2 Jonathan L. DuBois,1,2 and K. Birgitta Whaley1
1Department of Chemistry and Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, USA
2Lawrence Livermore National Laboratory, Livermore, California 94550, USA
Spectral shifts of electronic transitions of tetracene in helium droplets are investigated in a theoretical study of 4HeN–tetracene clusters with 1<=N<=150. Utilizing a pairwise interaction for the S0 state of tetracene with helium that is extended by semiempirical terms to construct a potential for the S1 state of tetracene with helium, the spectral shift is calculated from path integral Monte Carlo calculations of the helium equilibrium properties with tetracene in the S0 and S1 states at T=0 and at T=0.625  K. The calculated spectral shifts are in quantitative agreement with available experimental measurements for small values of N (<=8) at T~0.4  K and show qualitative agreement for larger N (10–20). The extrapolated value of the spectral shift in large droplets (N~104) is ~90% of the experimentally measured value. We find no evidence of multiple configurations of helium for any cluster size for either the S0 or S1 state of tetracene. These results suggest that the observed spectral splitting of electronic transitions of tetracene in large helium droplets is not due to the coexistence of static metastable helium densities, unlike the situation previously analyzed for the phthalocyanine molecule. ©2009 American Institute of Physics
History: Received 19 June 2009; accepted 2 September 2009; published 29 September 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/124514/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.30.+h
    Metal-insulator transitions and other electronic transitions
  • 78.55.Kz
    Photoluminescence in solid organic materials
  • 61.46.Bc
    Structure of clusters (nanoscale materials)
  • 71.15.Pd
    Molecular dynamics calculations and other numerical simulations (condensed matter electronic structure)
  • YEAR: 2009

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ISSN:
0021-9606 (print)   1089-7690 (online)
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