ArticleJournal of chemical theory and computation2024
van der Waals Radii of Free and Bonded Atoms from Hydrogen (Z = 1) to Oganesson (Z = 118).
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed.
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- Extending the Python RESP Framework for Extra Point Charge Fitting.Journal of chemical information and modeling · 2026Article
- Regiodivergent Hydrosilylation of Alkenes at Nickel: Tuning the Selectivity by Complex Stoichiometry and Silane Identity.Inorganic chemistry · 2026Article
- Axially Chiral Spiro Compounds with Heavier Group 14 Elements as Spiro-Centers.Inorganic chemistry · 2026Article
- Graph-Based Internal Coordinate Analysis for Transition State Characterization.Journal of chemical theory and computation · 2026Article
- N‑Heterocyclic Carbene Stabilized Aluminum Alkyls and Their Reactivity toward NHC-Alanes.Organometallics · 2026Article
- The cleavage of indinavir sulfate: synthesis and characterization of a cis-1-amino-2-indanol salt.Acta crystallographica. Section C, Structural chemistry · 2025Article
- Halide-Tunable Bond Engineering for High-Performance Multi-Responsive Piezoelectric Sensors via Enhanced Electrostatic Polarization in In Situ Perovskite-Embedded PVDF Nanofibers.Small (Weinheim an der Bergstrasse, Germany) · 2025Article
- Regioisomeric Quasiracemates - Fluorinated Diarylamide, Naphthylamide, and Benzoyl Phenylalanine Systems.Crystal growth & design · 2025Article
- A Gravitational-like Relationship of Dispersion Interactions is Exhibited by 40 Pairs of Molecules and Noble Gas Atoms.Journal of the American Chemical Society · 2024Article
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Authors and funding
2 authors.
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Abstract
Reliable numerical values of van der Waals (vdW) radii are required for constructing empirical force fields, vdW-inclusive density functional, and quantum-chemical methods, as well as for implicit solvent models. However, multiple definitions exist for vdW radii, involving either equilibrium or the closest contact distances between free or bonded atoms within molecules or crystals. For the paradigmatic case of the hydrogen atom, its reported vdW radius fluctuates between 2.15 and 3.70 Bohr depending on the definition, leading to a high uncertainty in calculations and different conceptual interpretations of noncovalent interactions. In this work, we systematically review different definitions and methodologies to establish the free and bonded vdW radii for hydrogen, based on equilibrium vdW distances in noncovalently bonded molecules, enveloping electron density cutoffs, noncovalent positron bonds in hydrogen anion dimer, vacuum virtual photon cloud caused by the hydrogen atom, and atomic dipole polarizability. By doing so, we show that the vdW radius of the free hydrogen atom is 3.16 ± 0.06 Bohr. By employing the most general and elegant definition of atomic vdW radius as a function of the atomic polarizability, we tabulate consistent values of vdW radii for all atoms in the periodic table up to
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