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Molecular polarization in water chains

机译：水链中的分子极化

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Molecular dipole moments, charges, and difference electron densities have been calculated from Hartree-Fock calculations for each individual molecule along geometry-optimized water chains with n = 1,...,12,infinity. The complementarity of the three properties is discussed. Although yielding rather different aspects of the polarization they all show that the polarization converges much faster for the molecules at the ends of the chains compared to the middle. Moreover, the middle molecules in the long chains acquire an induced dipole moment about twice as large as those at the ends. An electron charge transfer along the chains levels only the central water molecules neutral, and creates an additional contribution to the net system dipole, a phenomenon which should arise also in small real finite clusters and chains.
机译：根据Hartree-Fock计算，沿着n = 1，...，12，无穷大的几何优化水链，针对每个单个分子计算出了分子偶极矩，电荷和电子密度差。讨论了这三个属性的互补性。尽管产生了非常不同的极化方面，但它们都表明，与中间相比，链末端的分子的极化收敛速度更快。此外，长链中的中间分子获得的感应偶极矩约为末端分子的两倍。沿着链转移的电子电荷仅使中心水分子中和，并为净系统偶极子贡献了额外的能量，这种现象也应在小的实数有限簇和链中出现。

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