二氧化碳同位素体的正则振动特性与拉曼强度之间的关联
Correlation between normal character and Raman intensities of isotopologues of carbon dioxide
AI总结：
本研究针对二氧化碳同位素体，提出线性三原子分子拉曼强度模拟方案，建立正则度与拉曼强度等的关联，结合实验与模拟分析，为同位素体拉曼特性研究提供新方法。
摘要：
此前对二氧化碳同位素体振动结构的研究已揭示出费米相互作用强度与新近定义的正则模式参数之间存在关联。在本研究中，我们探究了室温下二氧化碳同位素体完整系列中最强谱带的拉曼强度如何演变。为此，我们提出了一种线性三原子分子拉曼强度模拟的通用方案，该方案基于对全部12种稳定同位素体计算至三次项的平均极化率曲面。我们首次在CO₂同位素体系列中建立了正则度与拉曼跃迁强度、平均极化率导数以及变分拉曼频移误差之间的关联。通过考虑转动贡献对观测趋势进行了进一步分析，转动贡献可部分解释关联中观测到的偏差。本研究得到了同位素富集样品的实验拉曼光谱和理论模拟的支持。尽管本研究聚焦于二氧化碳，但预计其他同位素体系列也会出现类似行为。
英文摘要：
Previous studies on the vibrational structure of carbon dioxide isotopologues have revealed a correlation between the strength of Fermi interactions and a recently defined normal-mode parameter. In this contribution, we investigate how the Raman intensities of the most intense bands evolve across the complete series of carbon dioxide isotopologues at room temperature. To this end, we introduce a general scheme for simulating Raman intensities in linear triatomic molecules, based on the computation of the mean polarizability surface up to cubic terms for all twelve stable species. For the first time, we establish correlations between the degree of normality and the Raman transition intensities, mean polarizability derivatives, and variational Raman shift errors across the CO$_2$ isotopologue series. The observed trends are further analyzed by considering rotational contributions, which may partially account for the deviations observed in the correlations. Our study is supported by experimental Raman spectra of isotopically enriched samples and theoretical simulations. Although this study focuses on carbon dioxide, similar behavior is expected for other series of isotopologues.
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