Complete basis set, gaussian and density functional theory study of molecular aggregates of beryllium hydride and boron hydride as a chain terminated in the polymerization of beryllium hydride

High levels of ab initio and density functional theory studies were performed on the structural isomers of beryllium hydride and beryllium-boron hydride clusters. The suitability of the hybrid density functional theory methods for computational studies of these and similar molecular clusters were discussed. The physical properties of beryllium chloride and beryllium hydride were computed with the target being to elucidate their capability to form molecular associates. Because polymerization of beryllium hydride is energetically favorable, several ways of generating beryllium hydride and its polymerization were explored. For instance, in the case of the BeH2 insertion reaction into B2H6, the reaction appears to have a favorable energy profile that can be controlled, but the formation of the linear isomer is still preferable. Structural patterns in various sizes of these clusters, as well as their energies are discussed. (C) 1999 Elsevier Science B.V. All rights reserved.