Setting the stage for theoretical x-ray spectra of the H2S molecule with multi-configurational quantum chemical calculations of the energy landscape
| Autor: | Lasse Kragh Sørensen, Michael Odelius, Marcus Lundberg, Emelie Ertan |
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| Rok vydání: | 2020 |
| Předmět: |
Quantum chemical
Physics Valence (chemistry) 010304 chemical physics General Physics and Astronomy Energy landscape 010402 general chemistry 01 natural sciences Molecular physics 0104 chemical sciences 0103 physical sciences Theoretical chemistry Molecule Physical and Theoretical Chemistry Spectroscopy X ray spectra |
| Zdroj: | The Journal of Chemical Physics. 152:094305 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.5145139 |
| Popis: | In the H2S molecule, the interplay between different core levels can be investigated in great detail in relation to x-ray spectroscopy, which requires a theory for interpretation. Hence, valence an ... |
| Databáze: | OpenAIRE |
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