Ab initio study of singlet excited states of bicyclo[2.2.0]hexasilane and tricyclo[4.2.0.02,5]octasilane

The singlet excited states in the optimized geometries of bicyclo2.2.0]hexasilane and tricyclo4.2.0.0^2,5]octasilane are studied theoretically using the ab initio molecular orbital method at the RHF/3-21G^* level with the all-singles CI approximation. These molecules are found to have zigzag structures in both the ground states and the singlet excited states corresponding to the lowest absorptions, and the estimated Stokes shifts between the lowest absorption and fluorescence are similar to the experimental values.