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Energetics and zero-field-splitting in triplet states of C70

✍ Scribed by Péter R. Surján; Károly Németh; Mihály Kállay


Book ID
114142246
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
675 KB
Volume
398-399
Category
Article
ISSN
0166-1280

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Zero-field-splitting in the lowest tripl
✍ P.R. Surján; K. Németh; M. Bennati; A. Grupp; M. Mehring 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 387 KB

Zero-field-splitting parameters D and E for the fullerene GO in its Jahn-Teller distorted triplet state were calculated and compared to recent experimental results. The E value vanishes due to symmetry, while we obtained a non-zero k) value of D = -0.009 cm-' in the Ds distorted lowest triplet state