Franck-Condon Simulation of Vibrationally-Resolved X-ray Spectra for Diatomic Systems: Validation of Harmonic Approximation and Density Functional Theory
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arXiv
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| Auteurs principaux: | Zhang, Lu, Wei, Minrui, Ge, Guoyan, Hua, Weijie |
|---|---|
| Format: | Preprint |
| Publié: |
2023
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