We present the structural parameters and vibrational spectra of CH3K computed using a hybrid approach in which CCSD(T) equilibrium values and harmonic wavenumbers are coupled to B3LYP anharmonic cubic and quartic terms in the framework of our variational treatment recently developed and presented for CH3Li. The obtained results confirm the assignment of several observed bands but suggest some revision of experimental assignments, as well.
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Gohaud et al. (2005) studied this question.
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