Journal of Physical Chemistry A, Vol.107, No.13, 2148-2159, 2003
Low-energy structures of (C6H6)(13) as determined by low-temperature Monte Carlo simulations using several potential energy surfaces
Monte Carlo computations have been carried out using six different potential energy parameter sets in order to investigate the low-energy structure(s) of (benzene)(13). Improved energies were identified for three previously published structures, and their resulting symmetries were identified. Each of the computed structures at 0.01 K is unique; however, each possesses at least one symmetry element: a C-3 rotational axis, a center of inversion, or both (i.e., an S-6 axis). From simulations at 1 K, it is hypothesized that there are two competing structures, separated by similar to0.2 kJ/mol. Composite coordinates are derived for both structures with 95% confidence limits. These results can be used in conjunction with experimental data to identify the precise low-energy structure(s) of (benzene)(13).