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The Journal of Physical Chemistry A· 2013Q2

Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

Tian Lu, Feiwu Chen

Short summary

A new Laplacian bond order (LBO) metric, derived from the negative Laplacian of electron density in fuzzy overlap space, correlates directly with bond polarity, dissociation energy, and vibrational frequency.

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Field: Physical and Theoretical Chemistry

Physical and Theoretical ChemistryChemistry