Molecular Orbital Theory

Abstract

Now we return to H₂+ and reexamine the bond wave function in another light. We found that φA +φB gave an energy (internuclear repulsion plus expectation value of the Hamiltonian) that, as a function of R, passed through a minimum, thus predicting a stable molecule. Here, φA and φB were 1s atomic orbitals centered on nuclei A and B. In this chapter, we will generalize the H₂+ wave function to other molecules, but in a way different from what we have already discussed.

“For it holds it like glue—holds the dish to the fish, while it lies in the middle.”