Title: Theoretical evaluations of standard heats of formation of fullerenes
Abstract: A new set of MNDO parameters is obtained by fitting reference data from small carbon clusters and experimental data for C60. This set of parameters was applied to a series of fullerenes, ranging from C20 to C80, and yielded good results for geometries and heats of formation; for example, the estimated heat of formation of C70 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 C60 and C70.
Publication Year: 1994
Publication Date: 1994-12-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 12
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