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Ab Initio Calculations of Fullerenes

✍ Scribed by Scuseria, G. E.

Book ID
121155782
Publisher
American Association for the Advancement of Science
Year
1996
Tongue
English
Weight
201 KB
Volume
271
Category
Article
ISSN
0036-8075

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πŸ“œ SIMILAR VOLUMES

Heats of formation of higher fullerenes
Heats of formation of higher fullerenes from ab initio Hartreeβ€”Fock and correlation energy functional calculations
✍ Jerzy Cioslowski πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 374 KB

Standard enthalpies of formation of higher fullerenes are predicted from the corresponding HF/DZP and LYP/DZP total energies, calculated at the optimized MNDO geometries, using fullerene interconversion reactions. Without exception, the higher fullerenes are found to be more stable than CeO on a per