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Density-functional study of paramagnetic iron

✍ Scribed by Zhang, Hualei; Johansson, Börje; Vitos, Levente


Book ID
120165330
Publisher
The American Physical Society
Year
2011
Tongue
English
Weight
778 KB
Volume
84
Category
Article
ISSN
1098-0121

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📜 SIMILAR VOLUMES


Density functional study of iron(II)-por
✍ B. Delley 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 747 KB

Electron densities and state energies have been calculated for iron(porphine (porphinatoiron( II)) or Fe(ll)P and for (meso-tetraphenyl-porphinato)iron (ll) or FeTPP within the local density approximation. A ground state of 'E symmetry separated by 0.7 eV from the 'A first excited state has been fo