The DOI matches its Crossref record; 10 of the 10 references it cites were found in a registry or an index.
Electronegativity: The density functional viewpoint
Abstract
Precision is given to the concept of electronegativity. It is the negative of the chemical potential (the Lagrange multiplier for the normalization constraint) in the Hohenberg–Kohn density functional theory of the ground state: χ=−μ=−(∂E/∂N)v. Electronegativity is constant throughout an atom or molecule, and constant from orbital to orbital within an atom or molecule. Definitions are given of the concepts of an atom in a molecule and of a valence state of an atom in a molecule, and it is shown how valence-state electronegativity differences drive charge transfers on molecule formation. An equation of Gibbs–Duhem type is given for the change of electronegativity from one situation to another, and some discussion is given of certain relations among energy components discovered by Fraga.
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Cites
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The nature of the chemical bond—1992
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Electronic Structures of Molecules XI. Electroaffinity, Molecular Orbitals and Dipole Moments
Mulliken, R. S. (1935) · The Journal of Chemical Physics · doi:10.1063/1.1749731 · Cited by 445
Stability of Hartree-Fock States
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Cited by
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in 't Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., et al. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2021.108171 · Cited by 12,598
Hard and soft acids and bases—The evolution of a chemical concept
Pearson, R. G. (1990) · Coordination Chemistry Reviews · doi:10.1016/0010-8545(90)85016-l · Cited by 886
Chen, J. G. (1996) · Chemical Reviews · doi:10.1021/cr950232u · Cited by 773
Miar, M., Shiroudi, A., Pourshamsian, K., Oliaey, A. R., & Hatamjafari, F. (2021) · Journal of Chemical Research · doi:10.1177/1747519820932091 · Cited by 580
Metadata
- Authors
- Parr, R. G., Donnelly, R. A., Levy, M., & Palke, W. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1978-04-15
- Volume
- 68
- Issue
- 8
- Pages
- 3801-3807
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2044202126
- Cited by
- 3,404
- References
- 10
- FWCI
- 13.39
- Type
- journal article
- Language
- en
- Open access
- closed
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- Parr, R. G., Donnelly, R. A., Levy, M., & Palke, W. E. (1978). Electronegativity: The density functional viewpoint. The Journal of Chemical Physics. https://doi.org/10.1063/1.436185
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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