For two real atomic orbitals , and the energy operator of an electron in the molecule:
- the overlap integral measures how much the two orbitals occupy the same region ( for identical, superimposed orbitals);
- the Coulomb integral is the energy of an electron in within the molecule, close to the atomic orbital energy;
- the resonance integral , negative, measures the coupling of the two orbitals.
The energies of the molecular orbitals are the roots of the secular determinant