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Calculation of the average properties of atoms in molecules. II
Abstract
This article describes an algorithm for the calculation of the average properties of an atom in a molecule. The atom is defined within the topological theory of molecular structure, a theory which defines atoms, bonds, structure, and structural stability in terms of the topological properties of a system's charge distribution. The average properties of the atom so defined are uniquely determined by quantum mechanics. Results for a number of hydrocarbon molecules, obtained by the program PROAIM (properties of atoms in molecules) which implements this algorithm, are given. In general, this program enables one to calculate the average energy of an atom in a molecule to an accuracy of ±1 kcal/mol.
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Cited by
A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
A multicenter numerical integration scheme for polyatomic molecules
Becke, A. D. (1988) · The Journal of Chemical Physics · doi:10.1063/1.454033 · Cited by 2,731
Critic2: A program for real-space analysis of quantum chemical interactions in solids
Otero-de-la-Roza, A., Johnson, E. R., & Luaña, V. (2014) · Computer Physics Communications · doi:10.1016/j.cpc.2013.10.026 · Cited by 835
Poater, J., Duran, M., Solà, M., & Silvi, B. (2005) · Chemical Reviews · doi:10.1021/cr030085x · Cited by 803
The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
Matito, E., Duran, M., & Solà, M. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1824895 · Cited by 516
Metadata
- Authors
- Biegler‐könig, F. W., Bader, R. F. W., & Tang, T.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1982-09
- Volume
- 3
- Issue
- 3
- Pages
- 317-328
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2081504104
- Cited by
- 1,342
- References
- 0
- FWCI
- 0.83
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Calculation of the average properties of atoms in molecules. II. https://app.cochat.ai/papers/10.1002/jcc.540030306
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- Biegler‐könig, F. W., Bader, R. F. W., & Tang, T. (1982). Calculation of the average properties of atoms in molecules. II. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.540030306
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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.
