| Autor: |
Shirazi, Reza G., Schoenauer, Benedikt M., Schmitteckert, Peter, Marthaler, Michael, Rybkin, Vladimir |
| Rok vydání: |
2024 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
We introduce analysis of orbital parities as a concept and a tool for understanding radicals. Based on fundamental reduced one- and two-electron density matrices, our approach allows us to evaluate a total measure of radical character and provides spin-like orbitals to visualize real excess spin or odd electron distribution of singlet polyradicals. Finding spin-like orbitals aumotically results in their localization in the case of disjoint (zwitterionic) radicals and so enables radical classification based on spin-site separability. We demonstrate capabilities of the parity analysis by applying it to a number of polyradicals and to prototypical covalent bond breaking. |
| Databáze: |
arXiv |
| Externí odkaz: |
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