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.
KeywordsMolecular Orbital Bond Order Atomic Orbital Secular Equation Molecular Plane
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