Free‐Electron Network Model for Conjugated Systems. II. Numerical Calculations

作者: Charles W. Scherr

DOI: 10.1063/1.1699300

关键词: Atomic physicsChemistryWave functionValence (chemistry)Molecular orbital theoryBond lengthFree electron modelLinear combination of atomic orbitalsBond orderDipolePhysical and Theoretical ChemistryGeneral Physics and Astronomy

摘要: Numerical calculations are carried out on a large number of aromatic and polyene type conjugated molecules by the methods first paper this series. These include all energy levels, wavelengths four electronic transitions, complete π‐electron wave functions, bond densities orders, free valence reactivities, dipole moments. A method estimation lengths with root‐mean‐square error 0.016A is presented. Wherever possible, comparisons made experiment results LCAO molecular orbital theory in approximation developed Coulson Longuet‐Higgins. The general at least as good those calculations.

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