Electronic g Tensors in U(V) Complexes - A Computational Study
| Autor: | Joseph J. W. McDouall, Helen M. Moylan |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Field (physics)
010405 organic chemistry Chemistry Computation Organic Chemistry Experimental data General Chemistry Electronic structure 010402 general chemistry 01 natural sciences Quantum chemistry Catalysis 0104 chemical sciences Simple (abstract algebra) Statistical physics Tensor Complete active space |
| Zdroj: | Moylan, H & Mcdouall, J 2017, ' Electronic g Tensors in U(V) Complexes-A Computational Study ', Chemistry: A European Journal . https://doi.org/10.1002/chem.201701058 |
| DOI: | 10.1002/chem.201701058 |
| Popis: | The theory and computation of EPR parameters from first principles has seen a great deal of development over the past two decades. In particular, various techniques for the computation of the electronic g tensor have been implemented in many quantum chemistry packages. These methods have been successfully applied to paramagnetic organic species and transition metal systems. The situation is less well-understood and established in the case of actinide-containing molecules and there is a dearth of experimental data available for validation of computations. In this study quantum chemical techniques have been used to evaluate the g tensor for UV complexes, for which experimental data are available for comparison. The g tensors were calculated using relatively simple, state-averaged complete active space self-consistent field (SA-CASSCF) calculations. This approach is shown to be capable of providing useful accuracy. Aspects of the computations that should be refined to provide a more quantitative approach are discussed. The key features of the underlying electronic structure that influence the computed g values are delineated, providing a simple physical picture of these subtle molecular properties. |
| Databáze: | OpenAIRE |
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