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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Extended nature of the molecular dipole of hydrogen-bonded water
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Extended nature of the molecular dipole of hydrogen-bonded water

机译：氢键水分子偶极子的扩展性质

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摘要

It is becoming recognized that the behavior of electrons in hydrogen-bonded systems is far more complicated than previously thought. One key problem would be its relation to the local/extended nature of molecular dipole, i.e., whether it is a true "molecular" property. The present study shows, on the basis of analyses of electron densities in water clusters, that the dynamical molecular dipole of water is not enhanced, and is even reduced, upon hydrogen-bond formation because of the electrostatic dragging effect of the electrons of surrounding molecules. As for the static molecular dipole, intermolecular charge transfer occurring upon hydrogen-bond formation is responsible for a significant part of its enhancement. The large difference between these two types of molecular dipole suggests that, for better understanding of the terahertz and dielectric properties of hydrogen-bonded water, where the dynamical molecular dipole is directly involved, the extended nature of the molecular dipoles should be taken into account.
机译：人们已经认识到，氢键系统中电子的行为比以前认为的要复杂得多。一个关键问题是它与分子偶极子的局部/扩展性质的关系，即它是否是真正的“分子”性质。根据对水团簇中电子密度的分析，本研究表明，由于周围分子电子的静电拖曳作用，在形成氢键时，水的动态分子偶极子并未增强，甚至被还原。 。至于静态分子偶极子，氢键形成时发生的分子间电荷转移是其增强作用的重要部分。两种类型的分子偶极子之间的巨大差异表明，为了更好地理解氢键水的太赫兹和介电特性，其中动态分子偶极子直接参与其中，应考虑分子偶极子的扩展性质。

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