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Updated: Feb 9, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Coupled-cluster treatment of molecular strong-field ionization
1Department of Chemistry, University of Munich (LMU), D-81377 Munich, Germany.
Abstract:
Ionization rates and Stark shifts of H2, CO, O2, H2O, and CH4 in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered Gaussian functions with a complex-scaled exponent. Consideration of electron correlation is found to be of great importance even for a qualitatively correct description of the dependence of ionization rates and Stark shifts on the strength and orientation of the external field. The analysis of the second moments of the molecular charge distribution suggests a simple criterion for distinguishing tunnel and barrier suppression ionization in polyatomic molecules.
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