linear combinations of atomic orbitals (lcao) can be used to guess the molecular orbitals that are made when the molecule’s atoms bond together. similar to an atomic orbital, a schrodinger equation, which describes the behavior of an electron, can be constructed for a molecular orbital as well. linear combinations of atomic orbitals, (the sums and differences of the atomic wavefunctions) provide approximate solutions to the molecular schrodinger equations. for simple diatomic molecules, the wavefunctions that you get are represented mathematically by the equations