Solution

ID: 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 and symmetry respectively. One normalized choice is
The sign convention for 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.
Figure 1.
Original normalized pair combinations used to reduce the trapezium Hamiltonian
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