Theoretical evaluations of standard heats of formation of fullerenes: An accurate semi-empirical method

✍ Scribed by Shiuh-ping Tseng; Chin-hui Yu

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 568 KB
• Volume: 231
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)01283-0

✦ Synopsis

A new set of MNDO parameters is obtained by fitting reference data from small carbon clusters and experimental data for &I. This set of parameters was applied to a series of fullerenes, ranging from Cl0 to GO, and yielded good results for geometries and heats of formation; for example, the estimated heat of formation of COO is excellent. This set of parameters has also been applied to fullerene derivatives, giving results in agreement with with HF ab initio calculations. Furthermore, MNDO with the new parameters also evaluates well the geometries and IR frequencies of Cm and C70.