Abstract
Ab initio molecular dynamics based on a gradient corrected density functional is used to study in detail the properties of isolated CH5+ as a function of the average kinetic energy or temperature of the classical nuclei. These data are compared to previously obtained results for CH5+ in its quantum mechanical ground state. This allows general guidelines for studying fluxional molecules or clusters to be extracted.
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More From: Zeitschrift f�r Physik D Atoms, Molecules and Clusters
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