Computational study on the endohedral isomers of C60H2

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作者：

Universitat Autonoma de Barcelona, Bellaterra, Spain ^{[1
]}

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来源：

Fullerene Sci Technol | / 1卷 / 67-86期

关键词：

Chemical analysis - Computational methods - Molecular structure;

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摘要：

A computational study (MM3 and PM3) on the endohedral isomers of C60H2 has been carried out. The exohedral isomers were computed by MM3. A comparison between the computed properties for both isomers is also presented.

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