碳团簇三氢化合物的理论研究进展

Theoretical Research Progress of Trihydrogenated Derivatives of Carbon Clusters

介绍国内外碳团簇三氢化合物CnH3的理论研究进展。分别介绍n为奇数(3,5,7,9,11,13)和偶数(8、10、12、14)化合物的计算方法、结构、稳定性、电离能、电子光谱等性质。目前碳团簇三氢化合物的各种理论尚停留在部分小分子的性质研究上,大分子的研究相对较少。

Theoretical research progress for trihydrogenated derivatives of carbon clusters are reviewed in the paper,which are divided into two types.One is trihydrogenated derivatives of odd carbon clusters,the other is trihydrogenated derivatives of even carbon clusters.Their calculation method,structure,stability,ionization potentials,and electronic spectra are discussed in details.The paper points out that the theoretical research only stays in the small molecules.The research of macromolecule needs to be further discussed.