Molecular Electronic Structure

Conclusions

In this course, we have attempted to examine how the theoretical prediction of molecular electronic structure can be used to rationalise and understand molecular properties and reactivity. To do that, we have:

1. Deduced the electronic Schrödinger equation from the more general, time-dependent Schrödinger equation, using the Born-Oppenheimer Approximation.
2. Shown how the variational method can be used to derive numerical solutions to the Schrödinger equation in general.
3. Examined the properties of Wavefunctions written as products of Molecular Orbitals.
4. Introduced the Pauli Principle, and modified the simple Hartree Products of Molecular Orbitals to give Slater Determinants which correctly reproduce the Antisymmetry of the wavefunction.
5. Examined how the energy of Slater Determinants is obtained with respect to the full electronic Hamiltonian.
6. Used this to examine the solution of the Hartree-Fock equations.
7. Discussed the Applications and limitations of Hartree-Fock computation.
8. Discussed other types of molecular electronic structure theory.

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This page created by Jeremy Harvey, Bristol, 2000.