纳米溶剂化酸分子在水团簇中的电偶极矩
Electric dipole moments of nanosolvated acid molecules in water clusters
摘要：
用束偏转法测量了$(H_{2}O)_{n}DCl$（$n=3-9$）团簇的电偶极矩。偶极矩反映了体系内的（动态）电荷分布，提供了有关纳米级溶剂化微观结构的信息。在水分子团簇中加入DCl分子会导致磁化率的强烈增强。有证据表明，在$n\approx5-6$发生的偶极矩明显上升。这个大小与离子解离开始的预测是一致的。此外，分子动力学模型表明，即使有名义上结合的杂质，由于质子和水分子的热和零点运动，也会产生增强的偶极矩。实验测量和计算提请注意波动在定义水基纳米团簇的极性的重要性，一般的基本作用，由运动的影响，在现实条件下确定的响应fluxional纳米尺度系统。
英文摘要：
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the microscopic structure of nanoscale solvation. The addition of a DCl molecule to a water cluster results in a strongly enhanced susceptibility. There is evidence for a noticeable rise in the dipole moment occurring at $n\approx5-6$. This size is consistent with predictions for the onset of ionic dissociation. Additionally, a molecular dynamics model suggests that even with a nominally bound impurity an enhanced dipole moment can arise due to the thermal and zero point motion of the proton and the water molecules. The experimental measurements and the calculations draw attention to the importance of fluctuations in defining the polarity of water-based nanoclusters, and generally to the essential role played by motional effects in determining the response of fluxional nanoscale systems under realistic conditions.
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