The a b i n i t i o calculation of the vibrational-rotational spectrum of triatomic systems in the close-coupling approach, with KCN and H2Ne as examples

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Abstract
A Hamiltonian for the vibration‐rotation motions of atom–diatom systems is derived in body‐fixed coordinates and a method for its solution as a close‐coupled secular problem is formulated. The radial coordinate is expanded in Morse oscillator functions. Calculations on KCN and H2Ne are presented. For KCN the neglect of Coriolis interactions is found to have little effect. Extensions of the method to problems in more dimensions are suggested.

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