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Articles you may be interested inFully coupled 6D calculations of the ammonia vibration-inversion-tunneling states with a split Hamiltonian pseudospectral approachThe inversion energy levels of NH" ND" NH 2 D, and NHD2 have been calculated on the basis of the theory for the interaction of a large amplitude internal motion with other vibrations. A single parameter potential energy fun~tion that is the same for all isotopic species has been used for the ground state of the other vibrations which, as determined in this work, is given by V(a) = 33120 cm-l (a-u o )2, with r = 1.014 A and a o = 106.78". The agreement between calculated and observed energies is remarkably good, and it is clear that what has previously been presumed to be a dependence of the inversion potential energy upon isotopic species can be accounted for from the interaction with the other vibrations. The inversion frequencies of NH3 and ND3 in the excited states for the other vibrations have been calculated from the introduction of a large amplitude coordinate dependence into the force constants for the other vibrations. This calculation uses a four parameter model and the results are as good, if not better, than those from the eight parameter model used previously.