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Ellipsoid contact potential: Theory and relation to overlap potentials

机译:椭球接触电位:理论和与重叠电位的关系

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摘要

We propose and analyze the properties of a simple, computationally efficient pair potential for nonpolar molecules based on the contact function for ellipsoidal cores. We discuss the relation of this potential to the Gaussian overlap potential and show that the present potential gives the correct extension of the ideas of the Gaussian overlap potential to mixtures. We show that this potential obeys a form of the principle of corresponding states and derive an expression for the second virial coefficient. As this potential has an incorrect symmetry at large separations, we derive another contact potential that behaves isotropically at infinite separation. Unfortunately, this potential does not have the good computational features of the one investigated here.
机译:我们提出并分析基于椭球核的接触函数的非极性分子的简单,计算效率高的对势的性质。我们讨论了该电势与高斯交叠电势之间的关系,并表明当前电势将高斯交叠电势的概念正确地扩展到混合物。我们表明,该势能服从相应状态原理的形式,并得出第二维里系数的表达式。由于该电位在大间距处具有不正确的对称性,因此我们得出了在无限间距处各向同性的另一种接触电位。不幸的是,这种潜力不具备本文研究的良好计算功能。

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