Lanczos wave packet propagation on coupled potential energy surfaces: the three body predissociation of rotating D3 and H3 32A′(2sa1′)

A three-dimensional wave packet method, based on Lanczos tridiagonalization of the Hamiltonian, is introduced and applied to the three-particle predissociation of rotating D-3 and H-3 3 (2)A' (2sa(1)'). The time-dependent propagation calculations on the (diabatic) ground state potential energy surfaces include the non-adiabatic transition from the excited initial state. Results for the eight lowest vibrational levels are presented as Dalitz plots and compared to momentum correlation measurements.