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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >State-by-State Investigation of Destructive Interference in Resonance Raman Spectra of Neutral Tyrosine and the Tyrosinate Anion with the Simplified Sum-over-States Approach
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State-by-State Investigation of Destructive Interference in Resonance Raman Spectra of Neutral Tyrosine and the Tyrosinate Anion with the Simplified Sum-over-States Approach

机译：用简化的和态法研究中性酪氨酸和酪氨酸阴离子的共振拉曼光谱的破坏性干涉

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摘要

UV resonance Raman scattering is uniquely sensitive to the molecular electronic structure as well as intermolecular interactions. To better understand the relationship between electronic structure and resonance Raman cross section, we carried out combined experimental and theoretical studies of neutral tyrosine and the tyrosinate anion. We studied the Raman cross sections of four vibrational modes as a function of excitation wavelength, and we analyzed them in terms of the contributions of the individual electronic states as well as of the Albrecht A and B terms. Our model, which is based on time-dependent density functional theory (TDDFT), reproduced the experimental resonance Raman spectra and Raman excitation profiles for both studied molecules with good agreement. We found that for the studied modes, the contributions of Albrecht's B terms in the Raman cross sections were important across the frequency range spanning the La,b and Ba,b electronic excitations in tyrosine and the tyrosinate anion. Furthermore, we demonstrated that interference with high-energy states had a significant impact and could not be neglected even when in resonance with a lower-energy state. The symmetry of the vibrational modes served as an indicator of the dominance of the A or B mechanisms. Excitation profiles calculated with a damping constant estimated from line widths of the electronic absorption bands had the best consistency with experimental results.
机译：UV共振拉曼散射对分子电子结构以及分子间相互作用具有独特的敏感性。为了更好地理解电子结构与共振拉曼截面之间的关系，我们进行了中性酪氨酸和酪氨酸阴离子的实验和理论研究相结合。我们研究了四种振动模式的拉曼横截面与激发波长的关系，并根据各个电子态以及Albrecht A和B项的贡献来分析它们。我们的模型基于时间依赖的密度泛函理论（TDDFT），再现了两个研究分子的实验共振拉曼光谱和拉曼激发曲线，具有良好的一致性。我们发现，对于所研究的模式，在横跨酪氨酸和酪氨酸阴离子的La，b和Ba，b电子激发的整个频率范围内，Albrecht B项在拉曼截面中的贡献很重要。此外，我们证明了对高能态的干扰具有重大影响，即使与低能态发生共振也不能忽略。振动模式的对称性是A或B机构占主导地位的指标。用根据电子吸收带的线宽估算的阻尼常数计算出的激励曲线与实验结果具有最佳一致性。

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