The coupled 3D wave packet approach for triatomic reactive scattering in hyperspherical coordinates
We have implemented the coupled three-dimensional wave packet approach in hyperspherical coordinates for time-dependent reactive scattering calculations of triatomic systems. The coupling of these wave packets arises through the rotation of the three particle plane by the Euler angles. The necessary transformation from Jacobi to hyperspherical coordinates for the initialization and the reverse transformation for the projection of the wave packet by the asymptotic state(s), and the coupled equation of motion are presented briefly. We demonstrate the workability and convergence profiles of the approach on the D+H2 system for total angular momentum equal to zero and non-zero situations.
triatomic reaction hypersherical coordinates reaction cross-section parallel computation