关键词: 量子化学, 构型, 微分重叠间忽略近似, 碳13核磁共振, 电子光谱, 富勒烯, 其它基金, C~6~0SIH~2

The INDO series of methods are used to study two kinds of structures of C~6~0SiH~2: one is C~2~v isomer with a bridging SiH~2 across the bond beetween tow fused six-membered rings in C~6~0, and the other is C~s isomer with a bridging SiH~2 across the bond between a five- and a six-membered rings in C~6~0. From the view of total energy and LUMO- HOMO energy gap, the most stable structure of C~6~0SiH~2 is C~2~v geometry in which bridging C(15)-C(30) bond length and bondorder are 0.1508nm and 0.9369, thus forming a cyclopropane-like structure. The electronic spectra and NMR spectra of both isomers have been calculated based on the similar studies about the isoelectronic molecules C~6~0O and C~6~0CH~2, the electronic spectra of which are in good agreement with the experimental results.

Key words: QUANTUM CHEMISTRY, CONFIGURATION, INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND, CARBON-13 NMR SPECTROMETRY, ELECTRONIC SPECTROSCOPY, FULLERENES