layout: post title: 拉曼光谱的计算 categories:
前些天推过一篇与红外光谱计算有关的文章, 讨论了如何基于MD模拟的轨迹计算红外谱. 如果对比使用这种方法计算的水的红外谱与实验谱, 可能会发现SPCE水模型给出的红外谱非常尖锐, 而实验谱更宽, 更平滑. 所以这种方法更适合于确定峰的位置. 如果你想得到与实验符合更好的红外谱, 可能的途径有:
如果我们考虑了极化作用, 顺便可以计算拉曼谱, 这也是不少人关心的. 下面是一些相关的文献, 供参考. 我本来想写段脚本来示例下如何考虑极化并计算拉曼光谱, 初步尝试了一下, 发觉严格处理起来远比我想得复杂, 暂时就作罢了.
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"High-throughput computation and evaluation of raman spectra", Qiaohao Liang, Shyam Dwaraknath, Kristin A. Persson; Sci Data 6(1):135, 2019; 10.1038/s41597-019-0138-y
王程超, 谭建宇, 杨家跃, 刘林华; 水和重水红外吸收光谱的 Car-Parrinello 分子动力学模拟; 科学通报, 60(31) 3014-3020, 2015