Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 24, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5055706
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Funding
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program [715594]
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We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can predict chemically accurate results for the activation barrier and the chemisorption energy in agreement with experimental findings. These highly accurate results for the reaction energetics enable a deeper understanding of the underlying physical mechanism and make it possible to benchmark widely used density functional theory methods. Published by AIP Publishing.
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