A survey of the potential energy surface for the (benzene)13 cluster.
We report on a survey of the potential energy surface for the 13-molecule benzene cluster, (C(6)H(6))(13), bound by an atom-atom intermolecular potential developed from first principles. The potential, which has an anisotropic repulsion term, is found to support distinct pairs of structures of C(3), C(i), and S(6) symmetry as low-lying minima, including a C(3) global minimum. The organisation of the low-lying region of the potential energy surface suggests that one of the S(6) structures is likely to act as a kinetic trap, hindering efficient relaxation to the global minimum, in agreement with the hypothesis that two isomers coexist in this system, suggested by spectroscopic experiments.
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, UK. dc430@cam.ac.uk
Dwaipayan
D
Chakrabarti
Tim S
TS
Totton
Markus
M
Kraft
David J
DJ
Wales