Momentum space studies of large polyenes

Abstract

Momentum space wavefunctions are computed for the π electrons of large polyenes. The range of allowed momenta for individual molecular orbitals is found to be considerably more restricted than in small molecules. The effects of bond alternation on the momentum density in polyenes are examined. The momentum densities associated with non-bonding orbitals (‘solitonic’ defects) in regular and alternating open-shell polyenes are also considered. The momentum space representation proves to be valuable for visualizing the electronic structures of large molecules such as these.