Abstract
The complete harmonic force field of the cyclopentadienyl (Cp) anion, LiCp, and ferrocene has been calculated by local (LDA) and nonlocal (LDA/NL) density functional methods at the geometry optimized at LDA/NL level. The calculated LDA force field reproduced the harmonic vibrational frequencies of ferrocene with an average deviation of 35 cm -1 after revising the empirical assignments of six observed frequencies. Consideration has been given to the proper representation of the skeletal internal coordinates that facilitate the comparison of the internal force constants between the complexed and the free cyclopentadienyl ring. The valence force constants of the three compounds are compared, and the differences are interpreted
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