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本文利用高斯 94从头计算程序在 6- 31 G基组下对二甲基硅硼烷 ,o- (Si Me) 2 B1 0 H1 0 ,进行几何优化及振动光谱的理论计算 ,并对主要谱带特性进行指认 ,结果与实验基本符合。振动模式分析表明 450 cm-1 以下的两个强带中 32 6cm-1 (计算值为 369cm-1 )似乎是两个 Si原子相对笼骨架中其余 B原子整体的伸缩振动 ,而 399cm-1 (计算值为 42 1 cm-1 )则为 Si- Si(及其联带的 C原子一起参与的 )对称伸缩振动。优化几何及振动光谱的研究表明重的杂原子硅占据二十面体硼笼骨架位置后使笼结构的刚性弱化
In this paper, the geometrical optimization and vibrational spectra of dimethylsilborane and o- (SiMe) 2 B1 0 H1 0 in the 6-31 G basis set are calculated by Gauss 94 ab initio calculation program. The main spectral bands Characteristics of the designated, the results are basically consistent with the experiment. Vibrational mode analysis shows that 32 6 cm -1 (calculated value 369 cm -1) of the two strong bands below 450 cm -1 seems to be the stretching vibration of the two Si atoms relative to the rest of the B atoms in the cage framework, while the 399 cm -1 The calculated value of 42 1 cm-1) is the symmetric stretching vibration of Si-Si (together with the C atoms associated with it). Optimization of geometry and vibrational spectroscopy studies have shown that heavy heteroatoms occupy icosahedral icosahedral boron skeleton cage structure after the rigidity of the weakened