Abstract
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.
Keywords
Atom (system on chip)MoleculeAtoms in moleculesStability (learning theory)Computational chemistryPhysicsAtomic physicsChemistryQuantum mechanicsComputer science
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Publication Info
- Year
- 1982
- Type
- article
- Volume
- 3
- Issue
- 3
- Pages
- 317-328
- Citations
- 1340
- Access
- Closed
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Cite This
Friedrich Biegler‐König,
Richard F. W. Bader,
Ting‐Hua Tang
(1982).
Calculation of the average properties of atoms in molecules. II.
Journal of Computational Chemistry
, 3
(3)
, 317-328.
https://doi.org/10.1002/jcc.540030306
Identifiers
- DOI
- 10.1002/jcc.540030306