Non-Hessian method for normal coordinate calculations: Application to evaluate vibrational spectra
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DOI: 10.1016/j.comptc.2020.112849
Abstract: Abstract Normal mode analysis has been employed to characterize fundamental phenomena in diverse scientific disciplines, including the identification of molecular vibrations in chemistry and their peak assignments in infrared and Raman spectra. The vibrational modes… read more here.
Keywords: vibrational spectra; chemistry; method; method normal ... See more keywords