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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Orientational Dynamics of Transient Molecules Measured by NonequilibriumTwo-Dimensional Infrared Spectroscopy
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Orientational Dynamics of Transient Molecules Measured by NonequilibriumTwo-Dimensional Infrared Spectroscopy

机译：非平衡二维红外光谱法测量瞬态分子的取向动力学

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摘要

Transient two-dimensional infrared (2DIR) spectroscopy is applied to the photodissociation of Mn_2(CO)_(10)to2 Mn(CO)_5in cyclohexane solution. By varying both the time delay between 400 nm phototrigger andthe 2DIR probe as well as the waiting time in the 2DIR pulse sequence, we directly determine the orientationalrelaxation of the vibrationally hot photoproduct. The orientational relaxation slows as the photoproduct cools,providing a measure of the transient temperature decay time of 70 ± 16 ps. We compare the experimentalresults with molecular dynamics simulations and find near quantitative agreement for equilibrium orientationaldiffusion time constants but only qualitative agreement for nonequilibrium thermal relaxation. The simulationalso shows that the experiment probes an unusual regime of thermal excitation, where the solute is heatedwhile the solvent remains essentially at room temperature.
机译：瞬态二维红外光谱用于环己烷溶液中Mn_2（CO）_（10）到Mn（CO）_5的光解离。通过改变400 nm光触发和2DIR探针之间的时间延迟以及2DIR脉冲序列中的等待时间，我们可以直接确定振动热光产品的方向松弛。随着光产品的冷却，定向弛豫变慢，提供了70±16 ps的瞬态温度衰减时间的量度。我们将实验结果与分子动力学模拟进行了比较，发现平衡取向的漫射时间常数接近定量一致，而非平衡热弛豫只有定性一致。模拟还表明，该实验探索了一种不寻常的热激发机制，其中溶质被加热而溶剂基本上保持在室温下。

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