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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electro-optical Parameters of Bond Polarizability Model for Aluminosilicates
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Electro-optical Parameters of Bond Polarizability Model for Aluminosilicates

机译：铝硅酸盐键极化率模型的电光参数

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摘要

Electro-optical parameters (EOPs)of bond polarizability model (BPM)for aluminosilicate structures were derived from quantum-chemical DFT calculations of molecular models.The tensor of molecular polarizability and the derivatives of the tensor with respect to the bond length are well reproduced with the BPM,and the EOPs obtained are in a fair agreement with available experimental data.The parameters derived were found to be transferable to larger molecules.This finding suggests that the procedure used can be applied to systems with partially ionic chemical bonds.The transferability of the parameters to periodic systems was tested in molecular dynamics simulation of the polarized Raman spectra of alpha-quartz.It appeared that the molecular Si-O bond EOPs failed to reproduce the intensity of peaks in the spectra.This limitation is due to large values of the longitudinal components of the bond polarizability and its derivative found in the molecular calculations as compared to those obtained from periodic DFT calculations of crystalline silica polymorphs by Umari et al.(Phys.Rev.B 2001,63,094305).It is supposed that the electric field of the solid is responsible for the difference of the parameters.Nevertheless,the EOPs obtained can be used as an initial set of parameters for calculations of polarizability related characteristics of relevant systems in the framework of BPM.
机译：硅酸铝结构键极化率模型（BPM）的电光参数（EOPs）通过分子模型的量子化学DFT计算得出，分子极化率的张量和张量关于键长的导数可以很好地重现。 BPM和获得的EOP与可用的实验数据完全吻合。发现得出的参数可以转移到较大的分子上。这一发现表明所使用的方法可用于具有部分离子化学键的系统。周期性系统的参数在α-石英极化拉曼光谱的分子动力学模拟中进行了测试，结果表明分子Si-O键EOP无法重现光谱中的峰强度。在分子计算中发现的键极化率的纵向分量及其导数与所获得的相比由Umari等人（Phys.Rev.B 2001,63,094305）的周期性DFT计算得出。假定固体的电场是造成参数差异的原因。获得的数据可以用作BPM框架中相关系统的极化率相关特性计算的初始参数集。

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