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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Effect of Solvent on the O_2(a~1△_g) → O_2(b~1Σ_g~+) Absorption Spectrum: Demonstrating the Importance of Equilibrium vs Nonequilibrium Solvation
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Effect of Solvent on the O_2(a~1△_g) → O_2(b~1Σ_g~+) Absorption Spectrum: Demonstrating the Importance of Equilibrium vs Nonequilibrium Solvation

机译：溶剂对O_2（a〜1△_g）→O_2（b〜1Σ_g〜+）吸收光谱的影响：证明平衡与非平衡溶剂化的重要性

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In a time-resolved infrared spectroscopic study, the a~1△_g → b~1Σ_g~+ absorption spectrum of molecular oxygen at ～5200 cm~(-1) was recorded in 19 solvents using a step-scan Fourier transform infrared spectrometer. Solvent-dependent changes in the full width at half-maximum of this absorption band covered a range of ～30 cm~(-1) and solvent-dependent changes in the position of the band maximum covered a range of ～55 cm~(-1). When considered along with solvent-dependent O_2(a~1△_g) → O_2(b~1Σ_g~+) emission data, the current results identify features that must be incorporated in computational models of the interaction between oxygen and the surrounding solvent. In particular, data presented herein clearly demonstrate the importance of considering the influence of equilibrium and nonequilibrium solvation when interpreting the effect of solvent on transitions between the X~3Σ_g~-, a~1△_g, and b~1Σ_g~+ states of oxygen. The data indicate that the bandwidths of the O_2(a~1△_g) → O+2(b~1Σ_g~+) and O_2(a~1△_g) → O_2(X~3Σ_g~-) transitions principally reflect the effects of equilibrium solvation, whereas the associated solvent-dependent spectral shifts reflect the effects of both equilibrium and nonequilibrium solvation. These general conclusions make it possible to resolve some long-standing problems associated with early attempts to interpret the effect of solvent on electronic transitions in oxygen.
机译：在时间分辨红外光谱研究中，使用步进扫描傅立叶变换红外光谱仪在19种溶剂中记录了〜5200 cm〜（-1）下分子氧的a〜1△_g→b〜1Σ_g〜+吸收光谱。该吸收带的半峰全宽的溶剂依赖性变化覆盖约30 cm〜（-1），并且该吸收带的最大位置的溶剂依赖性变化覆盖约55 cm〜（-1）。 1）。当与溶剂相关的O_2（a〜1△_g）→O_2（b〜1Σ_g〜+）排放数据一起考虑时，当前结果确定了必须纳入氧与周围溶剂之间相互作用的计算模型中的特征。特别是，本文提供的数据清楚地说明了在解释溶剂对氧的X〜3Σ_g〜-，a〜1△_g和b〜1Σ_g〜+状态之间的跃迁的影响时，考虑平衡和非平衡溶剂化的影响的重要性。 。数据表明，O_2（a〜1△_g）→O + 2（b〜1Σ_g〜+）和O_2（a〜1△_g）→O_2（X〜3Σ_g〜-）的带宽主要反映了效应。平衡溶剂化的影响，而与溶剂有关的光谱移动反映了平衡溶剂化和非平衡溶剂化的影响。这些一般性结论使得有可能解决一些长期的问题，这些问题与早期尝试解释溶剂对氧电子跃迁的影响有关。

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