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Cited by 699

The DOI matches its Crossref record; 46 of the 46 references it cites were found in a registry or an index.

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

Lu, Tian, Chen, Feiwu·2013·The Journal of Physical Chemistry A
DOI 10.1021/jp4010345
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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.

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Metadata

Authors
Lu, T., & Chen, F.
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2013-04-02
Volume
117
Issue
14
Pages
3100-3108
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp4010345
OpenAlex
W2335548734
Cited by
699
References
46
FWCI
5.14
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.