Assignment of the vibrational spectra of polysilane and its oligomers
Assignment of the vibrational spectra of polysilane and its oligomers
复制标题
聚硅烷及其低聚物的振动光谱的归属
DOI：
--
复制
发表时间：
1992
期刊：
影响因子：
--
通讯作者：
M. Kertész
中科院分区：
文献类型：
--
作者：
C. Cui;M. Kertész
用量子力学低聚物力场方法研究了聚硅烷的动力学性质。在6- 31 G基组水平上，基于标度从头算力场，对聚硅烷低聚物Si 2 H6，Si 3 H8和Si 4 H10的振动光谱进行了归属，分析了聚硅烷的振动光谱.得到了全反式聚硅烷和无规聚硅烷的声子色散曲线。计算的聚硅烷的振动光谱表明，聚硅烷是最有可能在一个无序的形式。
The dynamical properties of polysilane were studied by the scaled quantum mechanical oligomer force field approach. The analysis of the vibrational spectrum of polysilane is based on the assignments of the available vibrational spectra of polysilane oligomers Si 2 H 6 , Si 3 H 8 and Si 4 H 10 , on the basis of the scaled ab initio force fields at the 6-31G basis set level. The phonon dispersion curves of all-trans- and gauche-polysilanes were obtained. The calculated vibrational spectrum of polysilane indicates that polysilane is most likely in a disordered form.