Abstract:The vibration feature in a molecule solid is an important character of its structure. The different vibration frequencies of isolated nitrogen molecule (N2) and nitrogen molecule in the solid state are explored. Five solid-cluster models with the different numbers of nitrogen molecules (N46, N60, N76, N100, and N126) are constructed on the basis of -N2 crystal structures. The density functional theory is used to calculate the vibration frequencies of nitrogen molecules. The calculated infrared spectra and ave… Show more
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