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Journal of Chemical Physics / Volume 129 / Issue 3 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 129, 034104 (2008); http://dx.doi.org/10.1063/1.2953716 (16 pages)

Quantum mechanical methods applied to excitation energy transfer: A comparative analysis on excitation energies and electronic couplings

A. Muñoz-Losa1, C. Curutchet2, I. Fdez. Galván3, and B. Mennucci1

1Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Pisa, Via Risorgimento 35, 56126 Pisa, Italy
2Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Università di Parma, Parco Area delle Scienze, I-43100 Parma, Italy
3Departamento de Ingeniería Química y Química Física, Universidad de Extremadura, Avda. de Elvas s/n, 06071 Badajoz, Spain

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(Received 15 April 2008; accepted 10 June 2008; published online 17 July 2008)

We present a comparative study on the influence of the quantum mechanical (QM) method (including basis set) on the evaluation of transition energies, transition densities and dipoles, and excitation energy transfer (EET) electronic couplings for a series of chromophores (and the corresponding pairs) typically found in organic electro-optical devices and photosynthetic systems. On these systems we have applied five different QM levels of description of increasing accuracy (ZINDO, CIS, TD-DFT, CASSCF, and SAC-CI). In addition, we have tested the effects of a surrounding environment (either mimicking a solvent or a protein matrix) on excitation energies, transition dipoles, and electronic couplings through the polarizable continuum model (PCM) description. Overall, the results obtained suggest that the choice of the QM level of theory affects the electronic couplings much less than it affects excitation energies. We conclude that reasonable estimates can be obtained using moderate basis sets and inexpensive methods such as configuration interaction of single excitations or time-dependent density functional theory when appropriately coupled to realistic solvation models such as PCM.

© 2008 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODS
  3. RESULTS
    1. Excitation energies and transition dipoles
      1. Naphthalene
      2. Perylene diimide
      3. PEB
      4. Bacteriochlorophyll/bacteriopheophytin
    2. Electronic coupling
      1. Basis set sensitivity
      2. QM method dependence
      3. Environment effects
  4. SUMMARY

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KEYWORDS and PACS

Keywords

biochemistry, configuration interactions, density functional theory, molecular biophysics, photosynthesis, proteins, SCF calculations

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2953716

PUBLICATION DATA

ISSN

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

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    G. R. Fleming and G. D. Scholes, Nature (London) 431, 256 (2004)JCPSA6000114000007003065000001.

    C. Curutchet, R. Cammi, B. Mennucci, and S. Corni, J. Chem. Phys. 125, 054710 (2006)JCPSA6000125000005054710000001.

    B. Mennucci, J. Tomasi, and R. Cammi, Phys. Rev. B 70, 205212 (2004).

    B. Fückel, A. Köhn, M. E. Harding, G. Diezemann, H. Hinze, T. Basché, and J. Gauss, J. Chem. Phys. 128, 074505 (2008)JCPSA6000128000007074505000001.

    R. Métivier, F. Nolde, K. Müllen, and T. Basché, Phys. Rev. Lett. 98, 047802 (2007).

    H. B. Klevens and J. R. Platts, J. Chem. Phys. 17, 470 (1949)JCPSA6000017000005000470000001.

    M. Schreiber, M. R. Silva-Junior, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 128, 134110 (2008)JCPSA6000128000013134110000001.

    B. Fückel, G. Hinze, G. Diezemann, F. Nolde, K. Müllen, J. Gauss, and T. Basché, J. Chem. Phys. 125, 144903 (2006)JCPSA6000125000014144903000001.

    M. Rubio, B. Roos, L. Serrano-Andrés, and M. Merchán, J. Chem. Phys. 110, 7202 (1999)JCPSA6000110000015007202000001.


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