Abstract
A grid formulation is presented for the body-fixed (BF) motion of a rotating triatomic molecule. The BF component of the wave function, described in terms of Jacobi coordinates, is discretized on a {Ri×rj×θα} grid. By use of the generalized discrete variable representation (DVR) of Light, Hamilton, and Lill [J. Chem. Phys. 82, 1400 (1985)] one can employ the same θ grid for the different Ω components of the wave function, Ω corresponding to the projection of the total angular momentum J onto the z BF axis. Such a unique grid definition allows one to define adiabatic states, with respect to the θ coordinate, independent of the Ω value considered. These states have been directly computed by means of a distributed 2D DVR, sampling only the relevant points in configuration space. Further reduction of the rovibrational basis set was achieved by defining new adiabatic states, with respect to the Ω component. This formation is applied to the calculation of bound rovibrational states of the HCN molecule for the J=2 value.
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