Identification of optically active vibrational modes of columbite AB2O6 using the correlation method

Abstract

In the modern era, the examination of molecular structure heavily relies on the application of infrared and Raman spectra within crystalline structures. These methodologies are essential in understanding the arrangement of atoms within molecules and the internal forces governing them. An essential aspect of this analysis involves identifying vibrational modes that can be detected optically. The correlation method is employed to establish rules for selecting these vibrational modes, both in crystals and molecules, through a systematic calculation process that aids in predicting their activity in Infrared (IR) and Raman spectra. The correlation method utilizes group theory to determine which vibrational modes are spectroscopically active in crystals. In our research, our aim is to employ this method to identify the irreducible representations and determine the IR and Raman active vibrational modes of orthorhombic AB2O6 compounds within the Pbcn space group. By conducting comprehensive group theory calculations, our objective is to elucidate the spectroscopic properties using the correlation method.