Accurate vibrational spectra of methylpotassium using a hybrid CCSD(T)/B3LYP approach and a variational treatment

摘要

We present the structural parameters and vibrational spectra of CH,K 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. (c) 2005 Wiley Periodicals, Inc.