Electronic structure and ESR parameters of (CrOCl4)−
| Autor: | J. F. Harrison, Max T. Rogers, K. K. Sunil |
|---|---|
| Rok vydání: | 1982 |
| Předmět: |
Coupling
Condensed matter physics Field (physics) Chemistry General Physics and Astronomy Electronic structure Electron spin resonance spectra Molecular physics Symmetry (physics) law.invention law Molecular orbital Physical and Theoretical Chemistry Electron paramagnetic resonance Hyperfine structure |
| Zdroj: | The Journal of Chemical Physics. 76:3078-3086 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.443348 |
| Popis: | The self‐consistent field Xα multiple‐scattering (SCF–MS–Xα) method has been employed to study the electronic structure of (CrOCl4)−. The principal components of the g and hyperfine interaction tensors characterizing the electron spin resonance spectra of (CrOCl4)− have been computed using the wave functions obtained by both the SCF–MS–Xα and extended Huckel methods. Equations relating the g‐ and A‐tensor components to the molecular orbitals have been derived for d1 complexes of c4v symmetry to include contributions from both occupied and unoccupied b1 levels as well as ligand spin–orbit coupling terms. Some difficulties in using the results from the extended Huckel molecular orbital model to compute ESR parameters have been discussed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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