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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Pathways for 1120 Bend Vibrational Relaxation in Liquid Water
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Pathways for 1120 Bend Vibrational Relaxation in Liquid Water

机译：液态水中1120弯曲振动松弛的途径

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摘要

The mechanism of the H_2Obend vibrational relaxation in liquid water has been examined via classical MDsimulations and an analysis of work and power contributions. The relaxation is found to be dominated byenergy flow to the hindered rotation of the bend excited water molecule. This energy transfer, representingapproximately 2/3 of the transferred energy, is due to a 2:1 Fermi resonance for the centrifugal couplingbetween the water bend and rotation. The remaining energy flow (～1/3) from the excited water bend isdominated by transfer to the excited water molecule's first four water neighbors, i.e., the first hydration shell,and is itself dominated by energy flow to the two water molecules hydrogen (H)-bonded to the hydrogens ofthe central H_2O. The energy flow from the produced rotationally excited central molecule is less local incharacter, with approximately half of its rotational kinetic energy being transferred to water molecules outsideof the first hydration shell, whereas the remaining half is preferentially transferred to the two first hydrationshell water molecules donating H-bonds to the central water oxygen. The overall energy flow is well describedby an approximate kinetic scheme.
机译：通过经典的MD模拟以及对功和功率贡献的分析，研究了液态水中H_2Obend振动弛豫的机理。发现松弛是由能量流控制的，而该能量流是弯曲激发水分子的旋转受阻的原因。这种能量传递大约是所传递能量的2/3，是由于水弯头和旋转之间的离心耦合具有2：1的费米共振。来自激发水弯头的剩余能量流（〜1/3）主要通过转移到激发水分子的前四个水邻居（即第一个水化壳）来控制，而其本身主要是通过能量流到两个水分子氢（H ）键合到中心H_2O的氢上。来自产生的旋转激发中心分子的能量流较少是局部特征，其旋转动能的大约一半转移到第一水化壳之外的水分子，而其余的一半优先转移到捐赠H的两个第一水化壳水分子-结合到中央水氧。通过近似动力学方案很好地描述了整个能量流。

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