Stochastic search for isomers on a quantum mechanical surface.
In studying molecules with unusual bonding and structures, it is desirable to be able to find all the isomers that are minima on the energy surface. A stochastic search procedure is described for seeking all the isomers on a surface defined by quantum mechanical calculations involving random kicks followed by optimization. It has been applied to searching for singlet structures for C6 using the restricted Hartree-Fock/6-311G basis set. In addition to the linear chain and ring previously investigated, 11 additional structures (A-K) were located at this level. These provide a basis for discussing qualitative bonding motifs for this carbon cluster. The application of a similar idea to searching for transition states is discussed.
Department of Chemistry, Yale University, New Haven, CT 06520, USA.
Martin
M
Saunders