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Molecular orbitals for the electronic transition S0 → S1a of the 7-AI H-bonded dimer [highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO) excitation], showing large increase of the pyridino-N electron density. The dark vs. light shading correspond to different signs of the wave functions. The large increase in pyridino-N electron density on excitation also is seen in the second transition S0 → S1b of the 7-AI dimer.
