MO diagrams of diatomics

MO diagrams of diatomics -...

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http://www.meta- synthesis.com/webbook/39_diatomics/diatomics.html Diatomic Species by Molecular Orbital Theory Homonuclear diatomics can be described in terms of molecular orbital (MO) theory that predicts which species will exist and it explains many of their properties. For example, the MO approach explains why oxygen, O 2 , is a diradical and magnetic. The frontier molecular orbitals (FMOs) of species that do exist predicts that species are either Lewis acids/bases or diradicals. H 2 , He 2 , Li 2 , Be 2 , B 2 , C 2 , N 2 , O 2 , F 2 , Ne 2
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AO-AO Interactions Atomic orbitals, AOs, add together to give bonding molecular orbitals (MOs) if the orbital phase considerations are favourable: When the bonding MO wave function, psi, is squared to give electron density, a build up of electron density between the two positively charged nuclei can be seen. The two nuclei are both to the region of electron density and are shielded from each other. This, in essence, is the covalent bond. If the atomic orbitals are "out of phase", the AO/AO interaction will exhibit a phase node - which is a place in space with zero electron density - between the positive nuclei. There will be nothing to attract the nuclei together and the MO will be said to be antibonding.
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The diagram below shows the atomic orbitals, AOs, on a pair of adjacent atoms interacting with each other. Note that by convention we start reading from the bottom of the diagram because this is how MO diagrams are constructed, from the lower energies. .. up.
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This note was uploaded on 12/28/2011 for the course CHEM 2045 taught by Professor Gower during the Fall '11 term at University of Florida.

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MO diagrams of diatomics -...

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