An ab initio study of the low energy structures of the naphthalene dimer

Using full geometry optimization, eight stationary points corresponding with both high- and low-symmetry structures are located on the naphthalene dimer potential energy surface, calculated using second-order Møller-Plesset theory (MP2) and 6-31G* basis sets. Interaction energies from single-point calculations using MP2 with correlation consistent basis sets are obtained, as well as estimates of electrostatic and dispersion contributions to these interaction energies. Contrary to previous studies, the global minimum here has approximate C 2 symmetry, and may be considered as a distorted structure of the symmetric D 2d crossed geometry. Magnitudes of the exciton splitting of the first excited state, S 1 , are also estimated. © 2002 Elsevier Science B.V. All rights reserved.