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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Are “Bright-State” Models Appropriate for Analyzing Fermi-Coupled Bands in Molecular Vibrational Spectra?
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Are “Bright-State” Models Appropriate for Analyzing Fermi-Coupled Bands in Molecular Vibrational Spectra?

机译：是适合分析分子振动谱中的FERMI耦合带的“明亮状态”模型？

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摘要

Bright-state models are often applied to “deperturb” Fermi-coupled bands in molecular vibrational spectra, in cases where a harmonically forbidden transition “borrows” intensity from an energetically nearby allowed transition. However, forbidden transitions can also acquire intensity through anharmonic couplings on the potential energy surface (“mechanical anharmonicity”) or dipole moment surface (“electrical anharmonicity”) that are not accounted for within the bright-state model. In this work, we compare deperturbation shifts obtained by analysis of experimental data with those predicted using the bright-state model, for a series of discrete encapsulated chloride hydrate isotopomers. Predicted band center shifts and Fermi coupling matrix elements obtained using the bright-state model are larger than those estimated from experimental data.
机译：亮态模型通常应用于分子振动光谱中的“deperturb”费米耦合带，在这种情况下，谐波禁止跃迁“借用”了能量附近允许跃迁的强度。然而，禁止跃迁也可以通过未在亮态模型中考虑的势能面（“机械非谐性”）或偶极矩面（“电非谐性”）上的非谐耦合获得强度。在这项工作中，我们比较了一系列离散封装的氯化物水合物同位素的实验数据分析和明亮态模型预测的结果。使用亮态模型得到的预测带中心位移和费米耦合矩阵元比实验数据估计的要大。

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