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Understanding Normal Modes of Molecules and Clusters
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1574-0404
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Traditional methods for characterizing molecular vibrations were developed for small molecules and are not well suited for understanding nuclear motions of large molecules and of clusters. We present a procedure based on representing normal modes, including translations and rotations, as vectors in 3N dimensional space, where N is the number of nuclei. Double-contracting dyads formed from them allows for a quantitative definition of the overlap and the similarity of nuclear motions of whole molecules, of clusters of molecules, and of arbitrary fragments.
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