Pyrene is a tetracyclic hydrocarbon composing of four fused aromatic rings where the symmetry is D2h. Geometrical data of pyrene in the ground state are comparing with X-ray results proposed by Peck et al. [1]. In the molecular structure of pyrene, the calculated geometrical data fairly coincide within the difference of 2%. Especially, the values of the centric bond length f are nearly same regardless of calculation methods and X-ray result. Bond angle 
ab is also similar with the X-ray result of 120.6°. Hence, it was found that the optimized geometry was fairly reasonable to use as a fundamental molecular structure for the next calculation like TD-DFT. Read the rest of this entry »
Optimized geometry of pyrene
May 30, 2007 at 2:23 pm (Gaussian)
