Author: Robert Ponec

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AUTHOR

Robert Ponec

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Population analysis of pair densities. A study on cyclic systems

2000

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.

education.field_of_studyStereochemistryChemistryPopulationValencyMolecular systemsCondensed Matter PhysicsBiochemistryBond orderSimple (abstract algebra)Chemical physicsOrganic systemsMoleculePhysical and Theoretical ChemistryWave functioneducationJournal of Molecular Structure: THEOCHEM

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