Understanding Radicals via Orbital Parities
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866929330318213120 |
|---|---|
| author | Shirazi, Reza G. Schoenauer, Benedikt M. Schmitteckert, Peter Marthaler, Michael Rybkin, Vladimir |
| author_facet | Shirazi, Reza G. Schoenauer, Benedikt M. Schmitteckert, Peter Marthaler, Michael Rybkin, Vladimir |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_18787 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Understanding Radicals via Orbital Parities Shirazi, Reza G. Schoenauer, Benedikt M. Schmitteckert, Peter Marthaler, Michael Rybkin, Vladimir Chemical Physics 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. |
| title | Understanding Radicals via Orbital Parities |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2404.18787 |