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.