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RISA Tight-Binding for Calculating the Raman Spectra and the Hartree–Fock Method Treatment for C13 NMR Spectra of Fullerenes C60Br6
Publisher: The American Society of Mechanical Engineers (ASME)
Abstract: The structural Raman spectra and NMR of the fullerene derivative (C60Br6) were simulated at room temperature from the tight-binding method and the first-principles calculations, respectively. The ...
A Theoretical Structure Study Infrared Spectra of C60O Isomers Through Ab Initio Method
Publisher: The American Society of Mechanical Engineers (ASME)
Abstract: The infrared spectra of C60O isomers have been calculated through ab initio method. It has been observed that the simulated spectrum of one of C60O isomers is matching with the available ...