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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic Normal Modes and Polarization Waves in Translational Polymer Helices. Application to Fully Extended Poly[(R)-#beta#-aminobutyric acid] Chains
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Electronic Normal Modes and Polarization Waves in Translational Polymer Helices. Application to Fully Extended Poly[(R)-#beta#-aminobutyric acid] Chains

机译：平移聚合物螺旋中的电子正常模式和极化波。在完全延伸的聚[（R）-＃β＃-氨基丁酸]链上的应用

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摘要

The electronic normal modes of a finite translational polymer helix are found to be well approximated by sinusoidal standing waves of electronic polarization with either even or odd symmetry with respect to inversion through the chain center. The dipole and rotational strengths of the normal modes are expressed as products of two types of sums over the wave: (i)lattice sums which are independent of the structure within the unit cell and (ii) cell sums which contain the structural information of the unit cell. Owing primarily to the behavior of the lattice sums at low wavenumber k of the polarization wave, the dipole and rotational strengths of a single low-k mode tend to dominate the absorption and circular dichroic spectra. The dispersion relation between frequency and wavenumber is derived for the polarization waves, giving further relations for the phase velocity and group velocity of a traveling polarization wave. The results are illustrated by calculations for fully extended poly[(R)]#beta#-aminobutyric acid]c chains.
机译：发现有限平移聚合物螺旋的电子正态模通过相对于通过链中心的反转具有偶数或奇数对称性的电子极化的正弦驻波很好地近似。正常模式的偶极和旋转强度表示为波上两种和的乘积：（i）晶格和，其与晶胞内的结构无关，以及（ii）包含和声的结构信息的晶格和。晶胞。主要由于在极化波的低波数k处晶格和的行为，单个低k模式的偶极子和旋转强度趋于主导吸收光谱和圆二色性光谱。推导了极化波在频率和波数之间的色散关系，进一步给出了行进极化波的相速度和群速度的关系。通过对完全延伸的聚[（R）]β-β-氨基丁酸] c链的计算来说明结果。

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