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Chemical Bonds from the Condition of Minimal Pair Fluctuation: Correlated Case

机译:最小对波动条件下的化学键:相关案例

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摘要

A novel approach connecting the intuitive idea of chemical bond with a quantum mechanical description is developed. Starting from a previous analysis based on SCF pair densities, a study of the electron-pair fluctuation is performed. The method requires the knowledge of the correlated pair density, and the minimization of bond fluctuations was done through a Jacobi elementary rotation scheme. A parallelism between pair fluctuation and bond breaking is found when fluctuations over the bond distance are studied. An abrupt change of fluctuation around a critical value of distance is found, precluding the possible association of bond breaking with a sharp rather than a smooth process. The results also confirm the importance of the electron-pairing Lewis model.
机译:开发了一种将化学键的直观思想与量子力学描述联系起来的新颖方法。从先前基于SCF对密度的分析开始,进行了电子对波动的研究。该方法需要了解相关的线对密度,并且通过Jacobi基本旋转方案实现了键波动的最小化。研究键距上的波动时,发现线对波动与键断裂之间存在平行关系。发现在距离的临界值附近出现突然的波动变化,从而排除了键断裂可能与尖锐而不是平滑过程相关的可能性。结果也证实了电子配对路易斯模型的重要性。

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