Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322-0300, USA.
Inorg Chem. 2009 Nov 2;48(21):10060-7. doi: 10.1021/ic900905h.
We sampled potential energy surfaces of neutral and anionic B(3)H(y) clusters using the Gradient Embedded Genetic Algorithm (GEGA) program at the B3LYP/3-21G level of theory. The lowest energy isomers were recalculated at the B3LYP/6-311++G**, MP2/6-311++G**, and CCSD(T)/6-311++G** levels of theory. We found a diverse set of global minimum structures and low-lying isomers for the studied clusters. The Adaptive Natural Density Partitioning (AdNDP) method was then used for chemical bonding analysis for all global minimum structures and low-lying isomers. The chemical bonding patterns revealed by the AdNDP analysis can easily explain the geometric structure of even very exotic isomers and global minima.
我们使用梯度嵌入遗传算法（GEGA）程序在 B3LYP/3-21G 理论水平上对中性和阴离子 B(3)H(y) 团簇的势能表面进行了采样。在 B3LYP/6-311++G**、MP2/6-311++G和 CCSD(T)/6-311++G理论水平上重新计算了最低能量异构体。我们为研究的团簇找到了一组不同的全局最小结构和低能异构体。然后，我们使用自适应自然密度分区（AdNDP）方法对所有全局最小结构和低能异构体进行化学成键分析。AdNDP 分析揭示的化学成键模式可以很容易地解释即使是非常奇特的异构体和全局最小值的几何结构。
