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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Anisotropic Repulsion Potentials for Cyanuric Chloride (C_3N_3Cl_3) and Their Application to Modeling the Crystal Structures of Azaaromati Chlorides
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Anisotropic Repulsion Potentials for Cyanuric Chloride (C_3N_3Cl_3) and Their Application to Modeling the Crystal Structures of Azaaromati Chlorides

机译：氰尿酰氯（C_3N_3Cl_3）的各向异性排斥势及其在建模Azaaromati氯化物的晶体结构中的应用

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摘要

A series of nonempirical intermolecular potentials has been developed for the cyanuric chloride dimer, using the overlap model to determine the anisotropy of the repulsive wall around each atom. Calibration against intermolecular perturbation theory calculations enables the penetration and charge-transfer energy to be explicitly included with the exchange-repulsion to give a simple repulsion model in an anisotropic atom-atom form. These model repulsion potentials are used in conjunction with an atomic multipole electrostatic model and an atom-atom dispersion model to give nonempirical potential models, which are tested for their ability to reproduce the crystal structure of cyanuric chloride. The best nonempirical potential is successfully used to construct a simpler transferable model for closely related azaaromatic chlorides. The nonempirical potential reproduces the experimental space group of cyanuric chloride, unlike empirically fitted repulsion-dispersion potentials. This first nonempirical repulsion potential to model the polar flattening of Cl atoms also reproduces the N…Cl and Cl…Cl interactions in other crystal structures.
机译：对于氰尿酰氯二聚体，已经开发出一系列非经验性分子间电势，使用重叠模型来确定每个原子周围的排斥壁的各向异性。通过对分子间扰动理论计算的校准，可以将渗透和电荷转移能量明确包含在交换排斥中，从而以各向异性原子-原子形式给出简单的排斥模型。这些模型排斥势与原子多极静电模型和原子-原子弥散模型结合使用，以提供非经验势模型，对它们进行了重现氰尿酰氯晶体结构测试。最佳的非经验性潜力已成功用于构建密切相关的氮杂芳族氯化物的更简单的可转移模型。非经验势重现了氰尿酰氯的实验空间群，这与经验拟合的排斥-分散势不同。用于模拟Cl原子的极性平坦化的第一个非经验排斥势还重现了其他晶体结构中N…Cl和Cl…Cl的相互作用。

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