Role of Kinetic Exchange and Coulomb Interaction in Bonding of Hydrogen Molecular Systems and Excited States
Fuente:
arXiv
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| Autores principales: | Hendzel, Maciej, Spałek, Józef |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
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| Materias: | |
| Acceso en línea: | |
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