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Some help understanding calculated vibrational frequncies

  1. Dec 6, 2005 #1
    I am looking at systems where amino acids are bound to divalent cations (Be2+, Mg2+ and Ca2+) through their carboxylate functional......in particular i am interested in the frequency of the CO symmetric and antisymmetric stretches in these systems...

    I have performed MP2 and B3LYP calculations on the systems using the gaussian 03 program. When i have looked at the CO stretching frequencies,
    I notice that the reduced mass in both sym CO vibration and asym CO vibrations are not consistant and vary slightly (for the same metal ion) and also vary dramaticaly depending on what ion is used.....I find this strange as i thought that for C-O frequencies were just based on the reduced masses of C and O.....can anyone help explain this

  2. jcsd
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