Approximate density-functional calculations of spin densities in large molecular systems and complex solids
| العنوان: | Approximate density-functional calculations of spin densities in large molecular systems and complex solids |
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| المؤلفون: | Gotthard Seifert, Christof Köhler, U. Gerstmann, Marcus Elstner, H. Overhof, Th. Frauenheim |
| المصدر: | Physical Chemistry Chemical Physics. 3:5109-5114 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2001. |
| سنة النشر: | 2001 |
| مصطلحات موضوعية: | Spin polarization, Chemistry, Atoms in molecules, Ab initio, General Physics and Astronomy, Electronic structure, Electron, Molecular physics, Tight binding, Computational chemistry, Physics::Atomic Physics, Physics::Chemical Physics, Physical and Theoretical Chemistry, Spin (physics), Hyperfine structure |
| الوصف: | We have extended an approximate density-functional based method to the calculation of spin densities and subsequently to electron paramagnetic hyperfine interactions. The isotropic hyperfine coupling constants of protons in molecules are calculated in quantitative agreement with experimental results and ab initio data. Qualitative agreement compared to ab initio data has also been found for other atoms in molecules and solid state systems. |
| تدمد: | 1463-9084 1463-9076 |
| DOI: | 10.1039/b105782k |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::003a796020b2a946047e928d98102353 https://doi.org/10.1039/b105782k |
| رقم الانضمام: | edsair.doi...........003a796020b2a946047e928d98102353 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14639084 14639076 |
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| DOI: | 10.1039/b105782k |