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Electronic States of Heavily Doped Molecular Crystals—Naphthalene. I. Theoretical

Hong, Hwei‐Kwan and Robinson, G. Wilse (1970) Electronic States of Heavily Doped Molecular Crystals—Naphthalene. I. Theoretical. Journal of Chemical Physics, 52 (2). pp. 825-848. ISSN 0021-9606.

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The energy spectrum of heavily doped molecular crystals was treated in the Green's function formulation. The mixed-crystal Green's function was obtained by averaging over all possible impurity distributions. The resulting Green's function, which takes the form of an infinite perturbation expansion, was further approximated by a closed form suitable for numerical calculations. The density-of-states functions and optical spectra for binary mixtures of normal naphthalene and"'deuterated~naphthalene were calculated using the pure-crystal density-of-states functions. The results showed that when the trap depth is large two separate energy bands persist, but when the trap depth is small only a single band exists. Furthermore, in the former case it was found that the intensities of the outer Davydov bands are enhanced whereas the inner bands are weakened. Comparisons with previous theoretical calculations and expetimental results are also made.

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Additional Information:© 1970 American Institute of Physics. Received 1 August 1969. This work was supported in part by the U.S. Army Research Office-Durham, Contract No. DA-31-124-ARO-D-370. One of the authors (HKH) would like to thank Dr. David M. Hanson for providing us with the numerical tabulations of the density-of-states functions and for many helpful discussions.
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Army Research Office (ARO)DA-31-124-ARO-D-370
Issue or Number:2
Record Number:CaltechAUTHORS:20180110-231729213
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:84244
Deposited By: Donna Wrublewski
Deposited On:11 Jan 2018 16:44
Last Modified:03 Oct 2019 19:16

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