In this case study, you will investigate how the bonding and antibonding orbitals are constructed using a spreadsheet to implement the LCAO algorithm. This will be done with an H 2 molecule, so it is the simplest molecule possible, with only two electrons. We are interested only in the ground state of this molecule, so the wavefunction only has to represent two 1s orbitals combining. The algorithm is shown below. In this set of equations, a and b refer to the two separate hydrogen atoms.
Italic psi is the single atom wavefunction, and bold psi is the molecular wavefunction.
Again, a 0 is the Bohr radius, with a value of .529 angstroms. The internuclear distance for this exercise is .8 angstroms. Use the fill function, etc. to make this easier. Below is a sample spreadsheet. Now, graph your two molecular orbitals over the radial distance.