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10.30 lec - E45 Lecture Results of estimating the energies...

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E45 Lecture 10/30/09
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Results of estimating the energies of molecular orbitals: E BO = E ao + e 2 /4π ε o R - (A+ B)/(1+S) A = Coulomb Interaction of e of atom “a” with nucleus of atom “b” and e of atom “b” with nucleus of atom “a” B = Coulomb interaction of “overlap charge density” with nuclei E ABO = E ao + e 2 /4π ε o R - (A- B)/(1-S) Splitting = E ABO - E BO = (2B - 2AS)/(1-S 2 ) => Splitting of MOs increases with overlap of atomic orbitals
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Atomic orbital antibonding bonding Atomic orbital Nuclear repusion Interaction terms Key to the splitting of the BO and the ABO is the amount of overlap
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Atomic orbital antibonding bonding Atomic orbital Nuclear repusion Interaction terms Key to the splitting of the BO and the ABO is the amount of overlap Addition of more atoms Addition of more atoms
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Electrical Conduction in Metals
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Atomic orbital antibonding bonding Atomic orbital Nuclear repusion Interaction terms Key to the splitting of the BO and the ABO is the amount of overlap Empty levels at 0K Filled levels at 0K
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Atomic orbital antibonding
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