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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Non-Empirical Intermolecular Potential for Oxalic Acid Crystal Structures
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A Non-Empirical Intermolecular Potential for Oxalic Acid Crystal Structures

机译：草酸晶体结构的非经验分子间势

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摘要

A model intermolecular potential for oxalic acid is derived from the properties of the isolated molecule. Various methods of obtaining an isotropic atom-atom repulsion potential from the overlap of the monomer charge distributions are investigated. These model repulsion potentials are combined with an electrostatic model based on a distributed multipole analysis of the monomer wave function and a Slater-Kirkwood dispersion model using atomic polarizabilities. The resulting model potentials are tested for their ability to reproduce the two crystal forms of oxalic acid. The best models do reasonably well, within the limitations of static lattice energy minimization of rigid molecules. Since current transferable empirical model potentials used for modeling carboxylic acid crystal structures have problems in accounting for the oxalic acid polymorphs, this success shows the benefits of deriving specific model atom-atom potentials for organic molecules without relying on transferability assumptions.
机译：草酸的分子间电势模型是从分离的分子的特性得出的。研究了从单体电荷分布的重叠处获得各向同性原子-原子排斥势的各种方法。这些模型排斥势与基于单体波函数的分布式多极分析的静电模型和使用原子极化率的Slater-Kirkwood弥散模型相结合。测试所产生的模型电势能否复制两种草酸形式的草酸。在将刚性分子的静态晶格能量最小化的限制内，最佳模型表现良好。由于用于建模羧酸晶体结构的当前可转移经验模型势能在解决草酸多晶型物方面存在问题，因此这一成功表明了在不依赖于可转移性假设的情况下获得有机分子特定模型原子-原子势的好处。

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