Ab initio search for global minimum structures of the novel B3H(y) (y = 4-7) neutral and anionic clusters.
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.
Olson
Jared K
JK
Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322-0300, USA.
Boldyrev
Alexander I
AI