Physical Chemistry Questions: 3. Write down the simplest appropriate LCAO (linear combinations of atomic orbitals) variational...

Physical Chemistry Questions:

3. Write down the simplest appropriate LCAO (linear combinations of atomic orbitals) variational wavefunction and give the explicit expressions for the atomic orbitals used, i.e., how they depend on the coordinates.

4. Write down the variational formula for the energy and give explicit expressions for the integrals that have to be computed. Don’t compute all the integrals, as it is too time consuming, but point out which are easy to evaluate and which are equivalent. Give an interpretation of the terms (e.g., “coulomb integral”)

Since it says "simplest" wavefunction i'm assuming its a H2+ system.

Expert Solution

queen_honey_blossom answered 2 years ago

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