Quantum studies of Eley–Rideal reactions between H atoms on a graphite surface
作者： Xianwei Sha , Bret Jackson , Didier Lemoine
DOI: 10.1063/1.1463399
关键词: Electronic structure 、 Atomic physics 、 Potential energy surface 、 Scattering theory 、 Scattering 、 Ab initio 、 Graphite 、 Density functional theory 、 Chemistry 、 Ab initio quantum chemistry methods
摘要: … In order to construct a model potential energy surface for an Eley–Rideal reaction between two H atoms on a graphite 0001 surface, we use accurate first-principles methods to examine …
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