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Theoretical study of the electronic ground state of iron(II) porphine

✍ Scribed by Yoong-Kee Choe; Tomohiro Hashimoto; Haruyuki Nakano; Kimihiko Hirao

Book ID
108312606
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
216 KB
Volume
295
Category
Article
ISSN
0009-2614

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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

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