6533b853fe1ef96bd12ad356
RESEARCH PRODUCT
Population analysis of pair densities. A study on cyclic systems
Robert PonecG. Di GregorioG. La Mannasubject
education.field_of_studyStereochemistryChemistryPopulationValencyMolecular systemsCondensed Matter PhysicsBiochemistryBond orderSimple (abstract algebra)Chemical physicsOrganic systemsMoleculePhysical and Theoretical ChemistryWave functioneducationdescription
Abstract Pair population analysis seems a reliable method for evaluating atomic valency states and bond orders from the MO wavefunction of molecular systems. A test on some cyclic organic systems was performed. The results confirm the capability of the method to provide a correct description of the molecules in terms of simple VB approach.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-03-01 | Journal of Molecular Structure: THEOCHEM |