The Journal of Physical Chemistry A· 2013Q2
Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
- 682citations
- Q2SCImago
- 2013year
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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Key points
- Introduced Laplacian bond order (LBO) as a scaled integral of negative Laplacian of electron density in fuzzy overlap space.
- LBO shows direct correlations with bond polarity, bond dissociation energy, and bond vibrational frequency.
- Analyzed N-N bond dissociation behavior in N2 using LBO.
- Investigated the influence of basis sets, theoretical methods, and geometry on LBO.
- Compared LBO with Mayer bond order, NLMO bond order, fuzzy overlap population, and electron density at bond critical points.
AI-generated from the title and abstract; the full text is not read.
Abstract
Bond order is an important concept for understanding the nature of a chemical bond. In this work, we propose a novel definition of bond order, called the Laplacian bond order (LBO), which is defined as a scaled integral of negative parts of the Laplacian of electron density in fuzzy overlap space. Many remarkable features of LBO are exemplified by numerous structurally diverse molecules. It is shown that LBO has a direct correlation with the bond polarity, the bond dissociation energy, and the bond vibrational frequency. The dissociation behavior of LBO of the N-N bond in N2 has been studied. Effects of the basis sets, theoretic methods, and geometrical conformations on LBO have also been investigated. Through comparisons, we discussed in details similarities and discrepancies among LBO, Mayer bond order, natural localized molecular orbital bond order, fuzzy overlap population, and electron density at bond critical points.
The authors' abstract, as published at the source. The Journal of Physical Chemistry A, 2013 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry