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Novel algorithm for simulation of 3D quantum reactive atom-diatom scattering
2010
Procedia Computer Science
A new approach is described to the evaluation of the quantum scattering S-matrix in 3D atom-diatom reactive collision. The theory is developed in terms of natural collision coordinates where the coordinate reaction fulfills the same role as a time in a time-dependent scattering formulation. Having written the full wavefunction of the particles system in the coupled-channel representation we have proved that the 3D multi-channel scattering problem can be reduced to the inelastic
doi:10.1016/j.procs.2010.04.133
fatcat:dgb54oitjjhjlidn2bzchyeloa