Department of Chemistry, University of California, Berkeley, Berkeley, California, USA.
J Chem Phys. 2010 Jul 28;133(4):044507. doi: 10.1063/1.3462243.
The nitrogen K-edge near edge x-ray absorption fine structure spectrum of alpha-crystalline glycine has been calculated for temperatures ranging from 0 to 450 K. Significant temperature dependent spectral changes are predicted. The calculated room temperature spectrum is in good agreement with the experiment. At high temperatures, molecular motions strongly influence the spectrum, as any unique spectrum from an individual instantaneous configuration does not resemble the experimental result or the average calculated spectrum; complex coupled motions in this prototypical molecular crystal underlie the observed spectral changes.
α-晶型甘氨酸的氮 K 边近边 X 射线吸收精细结构谱已针对 0 至 450 K 的温度范围进行了计算。预测会出现显著的温度相关光谱变化。计算出的室温光谱与实验吻合良好。在高温下，分子运动会强烈影响光谱，因为任何来自单个瞬时构型的独特光谱都与实验结果或平均计算光谱不相似；这种典型分子晶体中复杂的耦合运动是观察到的光谱变化的基础。
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