Low-Energy Structures of (C6H6)13 as Determined by Low-Temperature Monte Carlo Simulations Using Several Potential Energy Surfaces

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2003-04, Vol.107 (13), p.2148-2159
• Main Author: Easter, David C
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp027475s

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 ∼0.2 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.