论文信息 - Stochastic search for isomers on a quantum mechanical surface

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. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 621–626, 2004

Martin R. Saunders | M. Saunders

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