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Intermolecular potentials with flexible monomers

机译：柔性单体的分子间电势

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摘要

Most available intermolecular potentials assume rigid monomers. Such an assumption is a reflection of a trivial observation that if monomer degrees of freedom are considered, the dimensionality of and intermolecular potential increases dramatically even for few-atom monomers. This puts strict limits on the sizes of clusters with flexible monomers that can be treated by ab initio methods since the number of grid points needed to fit a potential surface quickly becomes enormous. Most of the literature flexible-monomer potentials were obtained from the so-called site-site rigid-monomer potentials by simply allowing the sites to move with atomic nuclei as the monomers are deformed. This simple atom-following approach has been investigated in the present work, using water dimmer and Ar-HF as test systems, and shown to be not adequate. A method has been proposed which uses properties of isolated flexible monomers to improve upon the atom-following approach without performing any dimmer calculations outside the rigid-monomer grid. The method is shown to give for Ar-HF a 3D representation of the dispersion energy that should be adequate for HF motion in the ground and first excited vibrational states.
机译：大多数可用的分子间电势假定为刚性单体。这样的假设反映了一个琐碎的观察结果：如果考虑单体的自由度，即使对于原子数很少的单体，其分子间电势的维数和分子电势也会急剧增加。这对可通过从头算的方法处理的具有柔性单体的簇的大小设置了严格的限制，因为快速适应潜在表面所需的网格点数量变得巨大。大多数文献中的柔性单体电势是从所谓的位点-位点刚性单体电势中获得的，方法是简单地使位点随单体变形而随原子核移动。在目前的工作中，已经使用水调光器和Ar-HF作​​为测试系统对这种简单的原子跟踪方法进行了研究，结果表明这种方法不足够。已经提出了一种方法，其使用孤立的柔性单体的性质来改进原子跟随方法，而无需在刚性单体网格外进行任何调光器计算。所显示的方法为Ar-HF提供了色散能量的3D表示，该色散能量应足以使HF在基态和第一激发振动态下运动。

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