Multidimensional reactive scattering with quantum trajectories: dynamics with Morse vibrational modes.
The reactive scattering of a wave packet is studied by the quantum trajectory method for a model system with up to 25 Morse vibrational modes. The equations of motion are formulated in curvilinear reaction path coordinates with the restriction to a planar reaction path. Spatial derivatives are evaluated by the least squares method using contracted basis sets. Dynamical results, including trajectory evolution and time-dependent reaction probabilities, are presented and analyzed. For the case of one Morse vibrational mode, the results are in good agreement with those derived through direct numerical integration of the time-dependent Schrodinger equation.
Babyuk
Dmytro
D
Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas, Austin, Texas 78712, USA.
Wyatt
Robert E
RE