Saunders Martin
Department of Chemistry, Yale University, New Haven, CT 06520, USA.
J Comput Chem. 2004 Apr 15;25(5):621-6. doi: 10.1002/jcc.10407.
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.
在研究具有不寻常键合和结构的分子时，希望能够找到能量表面上所有的极小值异构体。本文描述了一种随机搜索程序，用于在由量子力学计算定义的表面上寻找所有异构体，该计算涉及随机扰动然后进行优化。它已被应用于使用受限Hartree-Fock/6-311G基组搜索C6的单重态结构。除了之前研究过的线性链和环之外，在此水平上还定位了另外11种结构（A-K）。这些为讨论该碳簇的定性键合模式提供了基础。还讨论了将类似思想应用于搜索过渡态的情况。
