Computational study of 4d transition metal

In the field of transition metal cluster chemistry has attracted enormous attention over the last twenty-five years and it continuous to be a rapidly expanding area of chemical research. The great interest stems both from the considerable intellectual challenges posed at the level of pure fundamental science and from the potential relevance to many aspects of the study of industrial catalysis. However despite the great interest which has been shown in the field many of the fundamental properties of cluster are steel very poorly understood. In particular synthesizing desired cluster bonding theories are able to rationalize and even predict cluster geometries and the understanding of chemical properties. Transition metal borides carbides nitrides oxides and fluorides are important and have practical uses to the best of our knowledge no thorough study of 4d-metal monoborides monocarbide mononitride monoxide monofluorides their cation and anion has been carried out so far. We have studied in the optimized geometries lowest spin state electron affinity ionization potential are obtained. Muliken and natural orbital population analysis is also determined.