APPLICATION OF DISTRIBUTED APPROXIMATING FUNCTIONALS FOR ATOM RIGID ROTOR INELASTIC-SCATTERING - BODY FRAME CLOSE-COUPLING TIME-DEPENDENT AND TIME-INDEPENDENT WAVEPACKET APPROACHES

We provide the first example of the application of distributed approximating functionals (DAFs) for 3D molecular scattering using non-Cartesian coordinates (atom-rigid rotor inelastic scattering), in both time-dependent and time-independent wavepacket schemes. With the aid of the body frame close-coupling wavepacket technique, the 3D problem is expressed as a set of coupled 1D problems. Since the discretized DAF representations for the kinetic energy operator and the free particle time evolution operator are highly banded Toeplitz matrices, the action of these operators in the wavepacket formalism can tie evaluated either by simple matrix-vector multiplication or by a fast-DAF convolution method. Excellent agreement is obtained with results of earlier calculations by Sun, Judson, and Kouri (J. Chem. Phys. 1989, 90, 241).