Past exam of the chemistry course of the year 3 of the natural sciences course of the University of Cambridge / 2022 / Paper 2B / Section B / 36 / b / ii / Solution

Within each pair the in-phase and out-of-phase combinations have $A_1$ and $B_1$ symmetry respectively. One normalized choice isThe sign convention for $d$ is chosen to make the off-diagonal interaction positive in the corresponding two-by-two block. It does not change the physical predictions. These are pair symmetry-adapted linear combinations; the actual molecular orbitals are linear combinations within each of the two equal-symmetry pairs, found by diagonalizing the blocks.