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

W. G. Schmidt, S. Blankenburg, S. Wippermann, A. Hermann, P. H. Hahn, M. Preuss, K. Seino and F. Bechstedt
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W. G. Schmidt: Universität Paderborn, Theoretische Physik
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

A chapter in High Performance Computing in Science and Engineering ’06, 2007, pp 49-58 from Springer

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.

Keywords: Main Absorption Peak; Water Monomer; Pair Wave Function; Macroscopic Dielectric Function; Distorted Hydrogen Bond (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1007/978-3-540-36183-1_4

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