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Updated: Jul 19, 2026

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
Electron-proton correlation for hydrogen tunneling systems
Michael V Pak1, Sharon Hammes-Schiffer
1Department of Chemistry, 152 Davey Laboratory, Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Abstract:
Hydrogen tunneling is important for numerous chemical and biological processes. We study this phenomenon with a multiconfigurational nuclear-electronic orbital approach. Our results demonstrate that a single configuration nuclear-electronic wave function is inadequate to describe hydrogen tunneling systems because such wave functions do not include the essential electron-proton correlation. A state-averaged multiconfigurational approach is proposed as a practical method for potentially including sufficient electron-proton correlation to obtain delocalized nuclear-electronic wave functions for these systems.
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