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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the Thermochemistry of Sulfur Molecular Crystals. I. Method and Application to α- and 1D-Polymerized Sulfurs
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Theoretical Study of the Thermochemistry of Sulfur Molecular Crystals. I. Method and Application to α- and 1D-Polymerized Sulfurs

机译：硫分子晶体热化学的理论研究。一，方法和在α-和一维-聚合硫中的应用

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摘要

The combination of two semiempirical methods, the "extended Huckel theory" for repulsive energy and a method derived from classical perturbation expansions for the dispersion energy, is used to evaluate the weak interaction energy between covalent rings or chains of sulfur compounds. In this paper, the parametrization method of both parts of the energy is set up. The volume of the elementary cell and the heat of sublimation of α-sulfur are in correct agreement with experimental values. As a test for the study of polymerized ω-sulfur, a simple 1D-example shows correct behavior for interchain distance and cohesive energy. In each case, a detailed analysis of the contribution of each term involved in the total intermolecular potential function is given. In particular, we show the importance of three-body terms in the energetics of such structures.
机译：两种半经验方法（用于排斥能的“扩展Huckel理论”）和从经典扰动展开中获得的用于分散能的方法的组合用于评估硫化合物的共价环或链之间的弱相互作用能。本文建立了两部分能量的参数化方法。基本单元的体积和α-硫的升华热与实验值正确吻合。作为研究聚合ω-硫的一项测试，一个简单的1D示例显示了链间距离和内聚能的正确行为。在每种情况下，都将详细分析每个术语在分子间潜在功能中的作用。特别是，我们显示了三体项在此类结构的能量学中的重要性。

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