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J. Phys. Chem. B 1997, 101, 9138
Reply to Comment on “Monte Carlo Study of Small Benzene Clusters. 1. Structure and Internal Motions” L. S. Bartell* and F. J. Dulles† Department of Chemistry, UniVersity of Michigan, Ann Arbor, Michigan 48109 ReceiVed: July 25, 1997 We confirrn that Niesse and Mayne have, indeed, found a marginally more stable structure for the benzene dimer than the one we located. The difference in energy of less than 50 J mol-1 is far less than the zero-point energy of the stretching † Present address: Institute for Mathematics and its Applications, University of Minnesota, Minneapolis, MN 55455.
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vibration of the dimer and attests to the efficacy of the algorithm of Niesse and Mayne. The structure is similar in aspect to ours and consistent with the point that our potential function implies a dimer structure very different from that derived from the wellknown potential function of Williams.1 Fortunately, the new result changes no conclusion of our paper. In particular, the spectroscopic inferences for the (benzene)13 clusters of Easter, Whetten, and co-workers,2 which were in conflict with the Williams potential function, are supported by our more recent construction. References and Notes (1) Williams, D. E. Acta Crystallogr. A 1980, 36, 715. (2) Easter, D. C.; Whetten, R. L.; Wessel, J. E. J. Chem. Phys. 1991, 94, 3347. Easter, D. C.; Khoury, J. T.; Whetten, R. L. J. Chem. Phys. 1992, 97, 1675.
© 1997 American Chemical Society
