There is a principle that says that if you choose the coefficients (a n ) so that the energy of the total wavefunction is minimized, those are the best coefficients that get closest to the real wavefu...There is a principle that says that if you choose the coefficients (a n ) so that the energy of the total wavefunction is minimized, those are the best coefficients that get closest to the real wavefunction ψ. We use the 2 structures H A (1) • H B (2) + H A (2) • H B (1) (where H A and H B are the 2 nuclei, and 1 and 2 are the electrons) to represent the normal covalent bond, H—H.
