广义Stillinger-David势
Generalized Stillinger--David Potential
摘要：
我们提出了水中分子间相互作用的Stillinger-David极化势的改进版本。给出了一种构造水分子中氢氧相互作用函数的清晰算法。本文提出了一种新的方法来模拟一个屏蔽小距离电荷-偶极相互作用的函数。为了描述分子间势的长程渐近性，在裸Stillinger-David势中补充了一个与氧离子偶极矩相互作用有关的项。此外，我们引入了一个术语，涉及变形的电子壳层的氧离子的极化分量。这些修正使我们能够成功地再现所有的基本结果的量子力学计算的相互作用能的水分子得到的克莱门蒂。通过分析水分子的偶极矩随分子间距离的变化，得到了水分子中不可约二粒子效应的估计。
英文摘要：
We present an improved version of the Stillinger--David polarization potential of the intermolecular interaction in water. A clear algorithm of construction of a function describing the oxygen-hydrogen interaction in water molecules is formulated. A new approach to the modeling of a function screening the charge-dipole interaction on small distances is developed. To describe the long-range asymptotics of the intermolecular potential, the bare Stillinger--David potential is supplemented by a term related to the interaction of dipole moments of oxygen ions. In addition, we introduce a term involving a deformation of the electron shells of oxygen ions to the polarization component. These corrections allow us to successfully reproduce all essential results of quantum mechanical calculations of the interaction energy for water molecules obtained by Clementi. Analyzing the behavior of the dipole moment of a water molecule as a function of the intermolecular distance, we obtain the estimate of irreducible two-particle effects in water.
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