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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Optical Absorption of Solvated Electrons in Water and Tetrahydrofuran/Water Mixtures
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Optical Absorption of Solvated Electrons in Water and Tetrahydrofuran/Water Mixtures

机译：水和四氢呋喃/水混合物中溶剂化电子的光吸收

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In the past Jou and Dorfman (J. Chem. Phys, 1973, 58, 4715) have determined the optical absorption spectra of solvated electrons (e_(solv)~-) in binary mixtures of tetrahydrofuran (THF) and water over the entire concentration range. From these experiments they concluded that the position of the absorption maximum and the width at half-height of the band are dominated by water. By additional experiments we show that at least for some mixtures with a mole fraction X(THF) <= 0.50, we obtain spectra at 298 K which agree almost completely with those of e_(solv)~- in pure water at elevated temperatures obtained by Jou and Freeman (J. Phys, Chem, 1979, 83, 2383). It follows that for this range of composition, excess electrons are obviously hydrated and the large amount of THF of up to X(THF) = 0.49 changes the water structure of the hydrated electron only slightly. The same effect can be produced by a temperature increase of T = 80 K in pure water. From the spectra we have determined equilibrium ground-state properties of the hydrated electron as a function of temperature and composition of the mixture. Results of quantum-statistical simulation on hydrated electrons show very poor agreement with the experimental results. Therefore, it seems to be presumptuous to take these simulations as a basis to explain the behavior of excess electrons in water on a femtosecond time scale.
机译：过去，Jou和Dorfman（J. Chem。Phys，1973，58，4715）确定了在整个浓度下四氢呋喃（THF）和水的二元混合物中溶剂化电子（e_（solv）〜-）的光吸收光谱。范围。从这些实验中，他们得出结论，最大吸收位置和谱带半高处的宽度主要由水决定。通过额外的实验，我们表明至少对于摩尔分数X（THF）<= 0.50的某些混合物，我们在298 K处获得的光谱与e_（solv）〜-在纯水中在升高的温度下的光谱几乎完全一致。 Jou和Freeman（J. Phys，Chem，1979，83，2383）。由此可见，在该组成范围内，过量的电子明显被水合，最多X（THF）= 0.49的大量THF仅轻微改变水合电子的水结构。在纯水中温度升高T = 80 K可以产生相同的效果。根据光谱，我们确定了水合电子的平衡基态性质随温度和混合物组成的变化。水合电子的量子统计模拟结果与实验结果非常差。因此，以这些模拟为基础来解释飞秒时间内在水中的过量电子的行为似乎是很冒昧的。

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