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Anomalous Water Optical Absorption: Large-Scale First-Principles Simulations

In: High Performance Computing in Science and Engineering ’06

Author

Listed:
  • W. G. Schmidt

    (Universität Paderborn, Theoretische Physik
    Friedrich-Schiller-Universität Jena, Institut für Festköpertheorie und -optik)

  • S. Blankenburg

    (Universität Paderborn, Theoretische Physik)

  • S. Wippermann

    (Universität Paderborn, Theoretische Physik)

  • A. Hermann

    (Massey University, Institute of Fundamental Sciences)

  • P. H. Hahn

    (Friedrich-Schiller-Universität Jena, Institut für Festköpertheorie und -optik)

  • M. Preuss

    (Friedrich-Schiller-Universität Jena, Institut für Festköpertheorie und -optik)

  • K. Seino

    (Friedrich-Schiller-Universität Jena, Institut für Festköpertheorie und -optik)

  • F. Bechstedt

    (Friedrich-Schiller-Universität Jena, Institut für Festköpertheorie und -optik)

Abstract

Summary The optical spectrum of water is not well-understood. For example, the main absorption peak shifts upwards by 1.3 eV upon condensation of gas-phase water monomers, which is contrary to the behaviour expected from aggregation-induced broadening of molecular levels. We investigate theoretically the effects of electron-electron and electron-hole correlation, finding that condensation leads to delocalisation of the exciton onto nearby hydrogen-bonded molecules. This reduces its binding energy and has a dramatic impact on the line shape. The calculated spectrum is in excellent agreement with experiment.

Suggested Citation

  • W. G. Schmidt & S. Blankenburg & S. Wippermann & A. Hermann & P. H. Hahn & M. Preuss & K. Seino & F. Bechstedt, 2007. "Anomalous Water Optical Absorption: Large-Scale First-Principles Simulations," Springer Books, in: Wolfgang E. Nagel & Willi Jäger & Michael Resch (ed.), High Performance Computing in Science and Engineering ’06, pages 49-58, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-36183-1_4
    DOI: 10.1007/978-3-540-36183-1_4
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