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Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

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Abstract

A formal derivation of the nuclear-ensemble method for absorption and emission spectrum simulations is presented. It includes discussions of the main approximations employed in the method and derivations of new features aiming at further developments. Additionally, a method for spectrum decomposition is proposed and implemented. The method is designed to provide absolute contributions of different classes of states (localized, diffuse, charge-transfer, delocalized) to each spectral band. The methods for spectrum simulation and decomposition are applied to the investigation of UV absorption of benzene, furan, and 2-phenylfuran, and of fluorescence of 2-phenylfuran.

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Acknowledgments

The authors acknowledge the fruitful discussions with Dr. Jan Goetze. This work is a contribution to the Festschrift issue in honor of Prof. Chaer Nascimento, who was co-advisor of the doctoral work of one of the authors (MB). Nascimento’s insightful analysis of fundamental issues in quantum chemistry [49] has inspired a whole generation of computational theoretical chemists.

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Authors and Affiliations

  1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany

    Rachel Crespo-Otero & Mario Barbatti

Authors
  1. Rachel Crespo-Otero
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  2. Mario Barbatti
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Correspondence to Rachel Crespo-Otero or Mario Barbatti.

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Dedicated to Professor Marco Antonio Chaer Nascimento and published as part of the special collection of articles celebrating his 65th birthday.

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Crespo-Otero, R., Barbatti, M. Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran. Theor Chem Acc 131, 1237 (2012). https://doi.org/10.1007/s00214-012-1237-4

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