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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model
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Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model

机译：甲醇中溶剂化电子的共振拉曼光谱：簇模型内的仿真

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摘要

The microsolvation of the CH3OH2 hypervalent radical in methanol clusters has been investigated by density functional theory. It is shown that the CH3OH2 radical spontaneously decomposes within methanol clusters into protonated methanol and a localized solvated electron cloud. The geometric and electronic structures of these clusters as well as their vibrational frequencies have been characterized. Resonance Raman intensities, associated with the s -> p transition of the unpaired electron, have been estimated for CH3OH2Mn (M = CH3OH, n = 1- 3) clusters. It is shown that with increasing cluster size the simulated spectra converge toward the resonance Raman spectrum of the solvated electron in methanol measured recently by Tauber and Mathies ( J. Am. Chem. Soc. 2004, 126, 3414). The results suggest that CH3OH2Mn clusters are useful finite-size model systems for the computational investigation of the spectroscopic properties of the solvated electron in liquid methanol.
机译：通过密度泛函理论研究了CH3OH2高价自由基在甲醇簇中的微溶剂化。结果表明，CH3OH2基团在甲醇簇中自发分解为质子化的甲醇和局部溶剂化的电子云。这些簇的几何和电子结构以及它们的振动频率已经被表征。对于CH3OH2Mn（M = CH3OH，n = 1-3）簇，已经估计了与未配对电子的s-> p跃迁相关的共振拉曼强度。结果表明，随着团簇尺寸的增加，模拟光谱趋向于最近由Tauber和Mathies（J. Am。Chem。Soc。2004，126，3414）测量的在甲醇中的溶剂化电子的共振拉曼光谱。结果表明CH3OH2Mn团簇是有用的有限尺寸模型系统，用于计算研究液态甲醇中溶剂化电子的光谱性质。

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