111008 - Molecular Orbital Theory Method: fix nuclei and...

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Molecular Orbital Theory y Method: fix nuclei and core electrons, allowing the valence electrons to orbit around all nuclei. y First Approximation: the only case that can be solved exactly is H 2 + , we assume all other molecules have similar molecular orbitals.
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Molecular Orbitals
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Molecular Orbitals
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Bond Order y The difference between the number of bonding electrons and the number of antibonding electrons divided by 2 y An estimate of the relative strength of bonds
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MO Diagrams 1s A 1s B σ 1s σ * 1s E H 2 +
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MO Diagrams 1s A 1s B σ 1s σ * 1s E H 2
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MO Diagrams 1s A 1s B σ 1s σ * 1s E H 2 -
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MO Diagrams 1s A 1s B σ 1s σ * 1s E He 2
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MO Diagrams Molecule MO Configuration # bonding electrons # anti- bonding electrons Bond Order Bond Distance (Å) Bond energy (kJ/mol) H 2 + ( σ 1s ) 1 10 ½ 1 . 0 6 2 5 5 H 2 ( σ 1s ) 2 20 1 0 . 7 4 4 3 2 H 2 - ( σ 1s ) 2 ( σ * 1s ) 1 21 ½ ? ? He 2 + ( σ 1s ) 2 ( σ * 1s ) 1 ½ 1 . 0 8 3 2 2 He 2 ( σ 1s ) 2 ( σ * 1s ) 2 22 0 ? ?
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MO Diagrams
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MOs Formed by 2p Orbitals
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MOs Formed by 2p Orbitals
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MO Diagram 2s A 2s B σ 2s σ * 2s 2p x 2p y 2p z 2p x 2p y 2p z π 2p π 2p σ 2p σ * 2p π * 2p π * 2p
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MO Diagrams 2s A 2s B σ 2s σ * 2s 2p x 2p y 2p z 2p x 2p y 2p z π 2p π 2p σ 2p σ * 2p π * 2p π * 2p
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Notes on MO Diagrams y Only consider the valence shell orbitals and electrons y The molecular orbital order changes if both atoms
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This note was uploaded on 12/06/2009 for the course CHEM 105A taught by Professor Bau during the Fall '04 term at USC.

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111008 - Molecular Orbital Theory Method: fix nuclei and...

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