Calculation of Absorption and Resonance Raman Sspectra of Trans-1,3,5-hexatriene Molecule

Polyenes bridge the gap between materials science and biochemistry.They are, in fact, oligomers of polyacetylene whose electron transparent and nonlinear optical properties are well-known. They also form the backbone of a number of molecules active in the vision process, in the light harvesting for the photosynthetic process, and as antibiotics. Shorter polyenes, such as trans-1,3,5-hexatriene molecule,can be used experimentally and theoretically to model this high versatility. In many of the processes in which polyenic moieties are involved, the activity is triggered by the excitation to the electronic state (1 Βu ) 1 [1].