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Science 16 December 2005:
Vol. 310. no. 5755, pp. 1787 - 1789
DOI: 10.1126/science.1120263
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Reports

Complete Photo-Induced Breakup of the H2 Molecule as a Probe of Molecular Electron Correlation

Wim Vanroose,1 Fernando Martín,2 Thomas N. Rescigno,3 C. William McCurdy3,4

Despite decades of progress in quantum mechanics, electron correlation effects are still only partially understood. Experiments in which both electrons are ejected from an oriented hydrogen molecule by absorption of a single photon have recently demonstrated a puzzling phenomenon: The ejection pattern of the electrons depends sensitively on the bond distance between the two nuclei as they vibrate in their ground state. Here, we report a complete numerical solution of the Schrödinger equation for the double photoionization of H2. The results suggest that the distribution of photoelectrons emitted from aligned molecules reflects electron correlation effects that are purely molecular in origin.

1 Department of Computer Science, K.U. Leuven, Celestijnenlaan 200A, B-3001 Heverlee, Belgium.
2 Departamento de Química C-9, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
3 Lawrence Berkeley National Laboratory, Chemical Sciences, Berkeley, CA 94720, USA.
4 Department of Applied Science and Department of Chemistry, University of California, Davis, CA 95616, USA.

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