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Stability of the high-spin ground state in alternant π-conjugated organic molecules

✍ Scribed by Sinha, Bhabadyuti; Albert, I. D. L.; Ramasesha, S.

Book ID
125537497
Publisher
The American Physical Society
Year
1990
Tongue
English
Weight
524 KB
Volume
42
Category
Article
ISSN
1098-0121

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✍ T.P. Radhakrishnan 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 406 KB

The ground state spins of an interesting class of non-Kekuld molecules are predicted to be different from that obtained using simple Hilckel molecular orbital theory and Hund's rule. These predictions based on a general rule proposed recently are verified using semi-empirical AM 1 /CI calculations.