General and unique partitioning of molecular electronic properties into atomic contributions
- 27 March 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 62 (13) , 1469-1471
- https://doi.org/10.1103/physrevlett.62.1469
Abstract
We demonstrate that any first-order property can be uniquely partitioned into atomic contributions. The atomic contribution is given as a trace of the respective generalized atomic polar tensor and can be evaluated without invoking numerical integration. Partitionings of the potential energy in a model one-electron problem and of the electric charge in some molecules containing lithium atoms are used to illustrate the new formalism.Keywords
This publication has 9 references indexed in Scilit:
- Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–FJournal of Computational Chemistry, 1983
- Calculation of the average properties of atoms in moleculesJournal of Physics B: Atomic and Molecular Physics, 1981
- A topological theory of molecular structureReports on Progress in Physics, 1981
- Integrated spatial electron populations in molecules: Application to simple moleculesJournal of Computational Chemistry, 1980
- Electronic Population Analysis on LCAO-MO Molecular Wave Functions. IV. Bonding and Antibonding in LCAO and Valence-Bond TheoriesThe Journal of Chemical Physics, 1955
- Electronic Population Analysis on LCAO-MO Molecular Wave Functions. III. Effects of Hybridization on Overlap and Gross AO PopulationsThe Journal of Chemical Physics, 1955
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond EnergiesThe Journal of Chemical Physics, 1955
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IThe Journal of Chemical Physics, 1955
- Eine Neuberechnung der Atomrefraktionen. IZeitschrift für Physikalische Chemie, 1911