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Chemistry 6440 / 7440

Chemistry 6440 / 7440. One Electron Properties. Molecular Orbital Plots. plot a surface where |  i (r)| 2 = c  i (r) can have positive and negative values shade in different colors only the change in sign matters, not the absolute sign. Population Analysis.

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Chemistry 6440 / 7440

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  1. Chemistry 6440 / 7440 One Electron Properties

  2. Molecular Orbital Plots • plot a surface where |i(r)|2 = c • i(r) can have positive and negative values • shade in different colors • only the change in sign matters, not the absolute sign

  3. Population Analysis • divide up the total electron density into contributions from the individual atoms or basis functions • each orbital is normalized • in a closed shell molecule, each occupied orbital contains 2 electrons (Ne is the total number of electrons)

  4. Population Analysis • each orbital is a linear combination of basis functions • plug into the expression for the total number of electrons and rearrange terms

  5. Population Analysis

  6. Dipole Moment • for Hartree-Fock wavefunctions, the dipole is the expectation value of the classical expression for the dipole • can be written in terms of the density matrix and a set of dipole integrals over the basis functions

  7. Electron Density • energy of a unit test charge placed at rC Electrostatic Potential

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