Electron momentum spectroscopy study of outer valence electronic structure of pyrrole
| Autor: | Xiangjun Chen, Zhean Li, Yaguo Tang, Xu Shan, Shanshan Niu, Zhaohui Liu |
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| Rok vydání: | 2019 |
| Předmět: |
050101 languages & linguistics
Valence (chemistry) Chemistry 05 social sciences Binding energy General Physics and Astronomy 02 engineering and technology Electronic structure Electron Molecular physics Molecular geometry Atomic orbital Computer Science::Systems and Control Ionization Physics::Atomic and Molecular Clusters 0202 electrical engineering electronic engineering information engineering 020201 artificial intelligence & image processing 0501 psychology and cognitive sciences Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | Chemical Physics. 517:54-59 |
| ISSN: | 0301-0104 |
| Popis: | The binding energy spectrum and electron momentum distributions (EMDs) for the outer valence shells of pyrrole molecule are measured by a high-sensitivity (e, 2e) spectrometer at incident energy of 1200 eV plus the binding energy employing non-coplanar symmetric kinematic geometry. The obtained EMDs are compared with the theoretical calculations at equilibrium molecular geometry as well as considering vibrational effect by density functional theory method. The result shows that the molecular vibrational motion has obvious influence on EMDs for some of the outer valence orbitals. The controversy over the assignment of the ionization bands, especially the positions of satellite states concerning the ionization of 1b1 orbital, in the binding energy range of 11–16.5 eV has been clarified. |
| Databáze: | OpenAIRE |
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