ArticleRSC advances2019
Bond orders of the diatomic molecules.
Article in RSC advances, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- A crystalline uranium Fischer-type carbyne.Nature chemistry · 2026Article
- ACLPred: an explainable machine learning and tree-based ensemble model for anticancer ligand prediction.Scientific reports · 2025Article
- The binary aluminum scandium clusters AlRSC advances · 2021Article
- Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules.RSC advances · 2020Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Bond order quantifies the number of electrons dressed-exchanged between two atoms in a material and is important for understanding many chemical properties. Diatomic molecules are the smallest molecules possessing chemical bonds and play key roles in atmospheric chemistry, biochemistry, lab chemistry, and chemical manufacturing. Here we quantum-mechanically calculate bond orders for 288 diatomic molecules and ions. For homodiatomics, we show bond orders correlate to bond energies for elements within the same chemical group. We quantify and discuss how semicore electrons weaken bond orders for elements having diffuse semicore electrons. Lots of chemistry is effected by this. We introduce a first-principles method to represent orbital-independent bond order as a sum of orbital-dependent bond order components. This bond order component analysis (BOCA) applies to any spin-orbitals that are unitary transformations of the natural spin-orbitals, with or without periodic boundary conditions, and to non-magnetic and (collinear or non-collinear) magnetic materials. We use this BOCA to study all period 2 homodiatomics plus Mo
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